##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=2
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= 4-chloroaniline
##JCAMP-DX= 4.24   $$ JSpecView
##DATA TYPE= INFRARED SPECTRUM
##BLOCK ID=1
##ORIGIN= Chem. Dep't, UWI, JAMAICA
##OWNER= public domain
##DATE= 00/06/08
##TIME= 14:33:00
##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER 1000 FT-IR
##$MODELS=
<Models>
<ModelData id="pchloroaniline" type="MOL">
4-chloroaniline

  created with ArgusLab version 4.0.1
 14 14  0  0  0  0  0  0  0  0  0 V2000
   -0.1855   -1.2096    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -1.2032    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.0052   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    1.2095   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.2078    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.0029    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.0081    0.0254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.0090   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.8478    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -2.1499    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.1480    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    2.1574   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    2.1450    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -0.8238    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  6  4  0  0  0  0
  1 10  1  0  0  0  0
  2  3  4  0  0  0  0
  2 11  1  0  0  0  0
  3  4  4  0  0  0  0
  3  8  4  0  0  0  0
  4  5  4  0  0  0  0
  4 12  1  0  0  0  0
  5  6  4  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
</ModelData>
<ModelData id="4ClA" type="XYZVIB" vibrationScale="0.1" baseModel="pchloroaniline">
14
Model[1]: Jmol 12.1.39_dev  2011-02-16 09:29
C    -0.18545   -1.20964    0.01521
C     1.20653   -1.20321    0.00878
C     1.92290    0.00523   -0.00012
C     1.19948    1.20948   -0.00208
C    -0.19253    1.20784    0.00429
C    -0.88145   -0.00291    0.01272
Cl   -2.64466   -0.00805    0.02538
N     3.31899    0.00898   -0.06688
H     3.75984    0.84784    0.28973
H    -0.72712   -2.14994    0.02362
H     1.74559   -2.14800    0.00561
H     1.73298    2.15736   -0.01373
H    -0.73970    2.14497    0.00428
H     3.76473   -0.82380    0.29780
14
Model[2]: PATH=Frequencies;IRIntensity=1.30 km/mol;Frequency=124.79 cm^-1
C    -0.18545   -1.20964    0.01521    0.00069    0.00042    0.09568
C     1.20653   -1.20321    0.00878    0.00053    0.00028    0.06711
C     1.92290    0.00523   -0.00012    0.00029    0.00001    0.00298
C     1.19948    1.20948   -0.00208    0.00054    0.00033    0.06711
C    -0.19253    1.20784    0.00429    0.00069    0.00045    0.09567
C    -0.88145   -0.00291    0.01272    0.00064    0.00033    0.07218
Cl   -2.64466   -0.00805    0.02538   -0.00037   -0.00036   -0.07864
N     3.31899    0.00898   -0.06688   -0.00699   -0.00066   -0.14263
H     3.75984    0.84784    0.28973    0.03412   -0.00014   -0.19434
H    -0.72712   -2.14994    0.02362    0.00069    0.00050    0.10543
H     1.74559   -2.14800    0.00561   -0.00007   -0.00007    0.05827
H     1.73298    2.15736   -0.01373   -0.00006    0.00059    0.05826
H    -0.73970    2.14497    0.00428    0.00069    0.00045    0.10541
H     3.76473   -0.82380    0.29780    0.03419   -0.00142   -0.19436
14
Model[3]: PATH=Frequencies;IRIntensity=0.03 km/mol;Frequency=256.16 cm^-1
C    -0.18545   -1.20964    0.01521    0.02449   -0.09233   -0.00010
C     1.20653   -1.20321    0.00878    0.03808   -0.04571   -0.00057
C     1.92290    0.00523   -0.00012    0.00005   -0.01885    0.00008
C     1.19948    1.20948   -0.00208   -0.03781   -0.04592    0.00098
C    -0.19253    1.20784    0.00429   -0.02395   -0.09246    0.00093
C    -0.88145   -0.00291    0.01272    0.00030   -0.10115    0.00045
Cl   -2.64466   -0.00805    0.02538   -0.00027    0.09189   -0.00041
N     3.31899    0.00898   -0.06688   -0.00031    0.10756   -0.00048
H     3.75984    0.84784    0.28973   -0.09379    0.15986   -0.00772
H    -0.72712   -2.14994    0.02362    0.05690   -0.11171   -0.00063
H     1.74559   -2.14800    0.00561    0.06662   -0.02945   -0.00018
H     1.73298    2.15736   -0.01373   -0.06645   -0.02984    0.00046
H    -0.73970    2.14497    0.00428   -0.05625   -0.11203    0.00163
H     3.76473   -0.82380    0.29780    0.09284    0.16047    0.00626
14
Model[4]: PATH=Frequencies;IRIntensity=22.16 km/mol;Frequency=281.85 cm^-1
C    -0.18545   -1.20964    0.01521    0.00055    0.00456   -0.00321
C     1.20653   -1.20321    0.00878   -0.00292   -0.00162   -0.02430
C     1.92290    0.00523   -0.00012   -0.00001   -0.00048   -0.00003
C     1.19948    1.20948   -0.00208    0.00292   -0.00138    0.02425
C    -0.19253    1.20784    0.00429   -0.00059    0.00459    0.00323
C    -0.88145   -0.00291    0.01272   -0.00002    0.00767    0.00002
Cl   -2.64466   -0.00805    0.02538    0.00001   -0.00278    0.00000
N     3.31899    0.00898   -0.06688    0.00014   -0.04098    0.00021
H     3.75984    0.84784    0.28973   -0.02203    0.24242   -0.63969
H    -0.72712   -2.14994    0.02362   -0.00360    0.00678   -0.02163
H     1.74559   -2.14800    0.00561   -0.00108    0.00069   -0.08529
H     1.73298    2.15736   -0.01373    0.00109    0.00145    0.08516
H    -0.73970    2.14497    0.00428    0.00354    0.00700    0.02161
H     3.76473   -0.82380    0.29780    0.02049    0.24875    0.63761
14
Model[5]: PATH=Frequencies;IRIntensity=3.97 km/mol;Frequency=319.13 cm^-1
C    -0.18545   -1.20964    0.01521   -0.00027   -0.00050   -0.06704
C     1.20653   -1.20321    0.00878    0.00026    0.00003    0.10288
C     1.92290    0.00523   -0.00012    0.00019    0.00039    0.08936
C     1.19948    1.20948   -0.00208    0.00028    0.00088    0.10287
C    -0.19253    1.20784    0.00429   -0.00025   -0.00009   -0.06702
C    -0.88145   -0.00291    0.01272   -0.00028   -0.00071   -0.16077
Cl   -2.64466   -0.00805    0.02538    0.00121    0.00015    0.03322
N     3.31899    0.00898   -0.06688   -0.01003   -0.00036   -0.07360
H     3.75984    0.84784    0.28973    0.04959    0.00330   -0.15528
H    -0.72712   -2.14994    0.02362   -0.00089   -0.00019   -0.07254
H     1.74559   -2.14800    0.00561    0.00027   -0.00020    0.16091
H     1.73298    2.15736   -0.01373    0.00030    0.00162    0.16092
H    -0.73970    2.14497    0.00428   -0.00085   -0.00044   -0.07247
H     3.76473   -0.82380    0.29780    0.04975   -0.00418   -0.15477
14
Model[6]: PATH=Frequencies;IRIntensity=3.12 km/mol;Frequency=380.66 cm^-1
C    -0.18545   -1.20964    0.01521    0.02744    0.02654   -0.00079
C     1.20653   -1.20321    0.00878    0.04577    0.02669    0.00059
C     1.92290    0.00523   -0.00012    0.09697    0.00028    0.00048
C     1.19948    1.20948   -0.00208    0.04593   -0.02642    0.00078
C    -0.19253    1.20784    0.00429    0.02760   -0.02638   -0.00050
C    -0.88145   -0.00291    0.01272   -0.03877   -0.00012   -0.00110
Cl   -2.64466   -0.00805    0.02538   -0.12614   -0.00037    0.00102
N     3.31899    0.00898   -0.06688    0.11158    0.00032   -0.00216
H     3.75984    0.84784    0.28973    0.11112    0.00077   -0.00074
H    -0.72712   -2.14994    0.02362    0.07299   -0.00062   -0.00133
H     1.74559   -2.14800    0.00561    0.00896    0.00477    0.00240
H     1.73298    2.15736   -0.01373    0.00901   -0.00472    0.00235
H    -0.73970    2.14497    0.00428    0.07300    0.00105   -0.00123
H     3.76473   -0.82380    0.29780    0.11114   -0.00008   -0.00069
14
Model[7]: PATH=Frequencies;IRIntensity=0.27 km/mol;Frequency=405.52 cm^-1
C    -0.18545   -1.20964    0.01521    0.05003   -0.04924    0.00231
C     1.20653   -1.20321    0.00878    0.03872    0.08209   -0.00274
C     1.92290    0.00523   -0.00012   -0.00029    0.10016   -0.00045
C     1.19948    1.20948   -0.00208   -0.03920    0.08188    0.00204
C    -0.19253    1.20784    0.00429   -0.04974   -0.04955   -0.00188
C    -0.88145   -0.00291    0.01272    0.00022   -0.07420    0.00031
Cl   -2.64466   -0.00805    0.02538   -0.00009    0.02670   -0.00012
N     3.31899    0.00898   -0.06688    0.00036   -0.12057    0.00053
H     3.75984    0.84784    0.28973    0.18818   -0.20092   -0.04349
H    -0.72712   -2.14994    0.02362    0.12706   -0.09354    0.00202
H     1.74559   -2.14800    0.00561    0.11951    0.12729   -0.01683
H     1.73298    2.15736   -0.01373   -0.12025    0.12673    0.01573
H    -0.73970    2.14497    0.00428   -0.12651   -0.09430   -0.00117
H     3.76473   -0.82380    0.29780   -0.18697   -0.20158    0.04531
14
Model[8]: PATH=Frequencies;IRIntensity=0.33 km/mol;Frequency=423.30 cm^-1
C    -0.18545   -1.20964    0.01521    0.00031    0.00144    0.12378
C     1.20653   -1.20321    0.00878   -0.00109   -0.00276   -0.12306
C     1.92290    0.00523   -0.00012    0.00002   -0.00208    0.00002
C     1.19948    1.20948   -0.00208    0.00112   -0.00165    0.12309
C    -0.19253    1.20784    0.00429   -0.00030    0.00031   -0.12380
C    -0.88145   -0.00291    0.01272   -0.00001    0.00154   -0.00002
Cl   -2.64466   -0.00805    0.02538   -0.00003   -0.00030    0.00001
N     3.31899    0.00898   -0.06688    0.00000    0.00628   -0.00003
H     3.75984    0.84784    0.28973   -0.00338   -0.01835    0.06223
H    -0.72712   -2.14994    0.02362   -0.00046    0.00313    0.26447
H     1.74559   -2.14800    0.00561   -0.00348   -0.00364   -0.24221
H     1.73298    2.15736   -0.01373    0.00350   -0.00145    0.24227
H    -0.73970    2.14497    0.00428    0.00048    0.00076   -0.26451
H     3.76473   -0.82380    0.29780    0.00355   -0.01894   -0.06209
14
Model[9]: PATH=Frequencies;IRIntensity=52.98 km/mol;Frequency=508.07 cm^-1
C    -0.18545   -1.20964    0.01521   -0.00189    0.00054    0.05941
C     1.20653   -1.20321    0.00878   -0.00155    0.00207    0.01039
C     1.92290    0.00523   -0.00012   -0.00165   -0.00070   -0.15287
C     1.19948    1.20948   -0.00208   -0.00156   -0.00200    0.01042
C    -0.19253    1.20784    0.00429   -0.00190    0.00001    0.05942
C    -0.88145   -0.00291    0.01272   -0.00228   -0.00063   -0.14041
Cl   -2.64466   -0.00805    0.02538    0.00155    0.00003    0.00521
N     3.31899    0.00898   -0.06688    0.01792    0.00012    0.01362
H     3.75984    0.84784    0.28973   -0.08408   -0.01224    0.17889
H    -0.72712   -2.14994    0.02362   -0.00041    0.00190    0.29946
H     1.74559   -2.14800    0.00561   -0.00237    0.00052    0.25138
H     1.73298    2.15736   -0.01373   -0.00237    0.00169    0.25134
H    -0.73970    2.14497    0.00428   -0.00040    0.00082    0.29944
H     3.76473   -0.82380    0.29780   -0.08423    0.01341    0.17872
14
Model[10]: PATH=Frequencies;IRIntensity=341.08 km/mol;Frequency=612.52 cm^-1
C    -0.18545   -1.20964    0.01521    0.04062   -0.01234    0.02172
C     1.20653   -1.20321    0.00878    0.03288   -0.02904   -0.02782
C     1.92290    0.00523   -0.00012   -0.01325   -0.00014   -0.02260
C     1.19948    1.20948   -0.00208    0.03273    0.02900   -0.02809
C    -0.19253    1.20784    0.00429    0.04056    0.01275    0.02161
C    -0.88145   -0.00291    0.01272    0.03887   -0.00004   -0.03235
Cl   -2.64466   -0.00805    0.02538   -0.02967   -0.00009    0.00017
N     3.31899    0.00898   -0.06688   -0.10847    0.00016    0.10121
H     3.75984    0.84784    0.28973    0.14548    0.07625   -0.45233
H    -0.72712   -2.14994    0.02362    0.03307   -0.00744    0.10328
H     1.74559   -2.14800    0.00561    0.06313   -0.01150    0.04452
H     1.73298    2.15736   -0.01373    0.06308    0.01229    0.04448
H    -0.73970    2.14497    0.00428    0.03303    0.00855    0.10326
H     3.76473   -0.82380    0.29780    0.14595   -0.07969   -0.45137
14
Model[11]: PATH=Frequencies;IRIntensity=0.00 km/mol;Frequency=651.49 cm^-1
C    -0.18545   -1.20964    0.01521   -0.11286   -0.07921    0.00138
C     1.20653   -1.20321    0.00878   -0.10996    0.07320   -0.00064
C     1.92290    0.00523   -0.00012   -0.00015    0.04067   -0.00017
C     1.19948    1.20948   -0.00208    0.10957    0.07389   -0.00002
C    -0.19253    1.20784    0.00429    0.11337   -0.07852   -0.00065
C    -0.88145   -0.00291    0.01272    0.00016   -0.04184    0.00018
Cl   -2.64466   -0.00805    0.02538    0.00001   -0.01052    0.00005
N     3.31899    0.00898   -0.06688   -0.00011    0.03045   -0.00017
H     3.75984    0.84784    0.28973   -0.02887    0.04631   -0.00159
H    -0.72712   -2.14994    0.02362   -0.07917   -0.09879    0.00206
H     1.74559   -2.14800    0.00561   -0.07415    0.09327    0.00022
H     1.73298    2.15736   -0.01373    0.07371    0.09370   -0.00110
H    -0.73970    2.14497    0.00428    0.07976   -0.09832   -0.00115
H     3.76473   -0.82380    0.29780    0.02835    0.04656    0.00152
14
Model[12]: PATH=Frequencies;IRIntensity=25.22 km/mol;Frequency=657.19 cm^-1
C    -0.18545   -1.20964    0.01521   -0.06347    0.04924    0.01504
C     1.20653   -1.20321    0.00878   -0.05660    0.05730   -0.02198
C     1.92290    0.00523   -0.00012    0.06765    0.00024    0.00444
C     1.19948    1.20948   -0.00208   -0.05617   -0.05776   -0.02146
C    -0.19253    1.20784    0.00429   -0.06309   -0.04954    0.01548
C    -0.88145   -0.00291    0.01272   -0.09223   -0.00038   -0.01996
Cl   -2.64466   -0.00805    0.02538    0.05645    0.00016   -0.00041
N     3.31899    0.00898   -0.06688    0.07811    0.00048    0.05044
H     3.75984    0.84784    0.28973    0.21877    0.04255   -0.24958
H    -0.72712   -2.14994    0.02362   -0.02589    0.02778    0.06002
H     1.74559   -2.14800    0.00561   -0.14399    0.00686    0.01528
H     1.73298    2.15736   -0.01373   -0.14388   -0.00749    0.01536
H    -0.73970    2.14497    0.00428   -0.02566   -0.02747    0.06027
H     3.76473   -0.82380    0.29780    0.21907   -0.04362   -0.24911
14
Model[13]: PATH=Frequencies;IRIntensity=5.83 km/mol;Frequency=719.33 cm^-1
C    -0.18545   -1.20964    0.01521    0.00210   -0.00744    0.08795
C     1.20653   -1.20321    0.00878    0.00199   -0.00589   -0.06434
C     1.92290    0.00523   -0.00012   -0.00807    0.00061    0.14089
C     1.19948    1.20948   -0.00208    0.00193    0.00531   -0.06438
C    -0.19253    1.20784    0.00429    0.00202    0.00827    0.08788
C    -0.88145   -0.00291    0.01272    0.00810   -0.00058   -0.13397
Cl   -2.64466   -0.00805    0.02538   -0.00384    0.00000    0.00229
N     3.31899    0.00898   -0.06688    0.00424   -0.00014   -0.03031
H     3.75984    0.84784    0.28973   -0.01862   -0.02228    0.06383
H    -0.72712   -2.14994    0.02362   -0.00459   -0.00341    0.10822
H     1.74559   -2.14800    0.00561    0.01250    0.00114   -0.32261
H     1.73298    2.15736   -0.01373    0.01249   -0.00398   -0.32263
H    -0.73970    2.14497    0.00428   -0.00464    0.00439    0.10815
H     3.76473   -0.82380    0.29780   -0.01870    0.02280    0.06358
14
Model[14]: PATH=Frequencies;IRIntensity=0.11 km/mol;Frequency=815.96 cm^-1
C    -0.18545   -1.20964    0.01521    0.00164   -0.00028   -0.05949
C     1.20653   -1.20321    0.00878   -0.00015    0.00208   -0.07362
C     1.92290    0.00523   -0.00012    0.00000    0.00038   -0.00004
C     1.19948    1.20948   -0.00208    0.00014    0.00274    0.07365
C    -0.19253    1.20784    0.00429   -0.00163    0.00023    0.05951
C    -0.88145   -0.00291    0.01272    0.00000   -0.00094   -0.00001
Cl   -2.64466   -0.00805    0.02538    0.00000    0.00018    0.00000
N     3.31899    0.00898   -0.06688    0.00001   -0.00551    0.00004
H     3.75984    0.84784    0.28973   -0.00861    0.01276   -0.03412
H    -0.72712   -2.14994    0.02362    0.00715    0.00056    0.38297
H     1.74559   -2.14800    0.00561    0.00049    0.00050    0.49068
H     1.73298    2.15736   -0.01373   -0.00047   -0.00391   -0.49088
H    -0.73970    2.14497    0.00428   -0.00713   -0.00293   -0.38321
H     3.76473   -0.82380    0.29780    0.00856    0.01313    0.03393
14
Model[15]: PATH=Frequencies;IRIntensity=45.51 km/mol;Frequency=833.06 cm^-1
C    -0.18545   -1.20964    0.01521   -0.03046   -0.06267   -0.03869
C     1.20653   -1.20321    0.00878   -0.01155   -0.04965   -0.06988
C     1.92290    0.00523   -0.00012   -0.00160    0.00047    0.10360
C     1.19948    1.20948   -0.00208   -0.01184    0.04895   -0.07028
C    -0.19253    1.20784    0.00429   -0.03084    0.06214   -0.03922
C    -0.88145   -0.00291    0.01272    0.03938    0.00033    0.04701
Cl   -2.64466   -0.00805    0.02538   -0.00673   -0.00003   -0.00323
N     3.31899    0.00898   -0.06688    0.05862    0.00005   -0.02493
H     3.75984    0.84784    0.28973    0.07190   -0.01218    0.00202
H    -0.72712   -2.14994    0.02362   -0.09362   -0.02518    0.28707
H     1.74559   -2.14800    0.00561    0.01068   -0.04080    0.34240
H     1.73298    2.15736   -0.01373    0.01041    0.04393    0.34173
H    -0.73970    2.14497    0.00428   -0.09380    0.02721    0.28660
H     3.76473   -0.82380    0.29780    0.07190    0.01264    0.00190
14
Model[16]: PATH=Frequencies;IRIntensity=35.28 km/mol;Frequency=846.28 cm^-1
C    -0.18545   -1.20964    0.01521   -0.05386   -0.09643    0.02512
C     1.20653   -1.20321    0.00878   -0.01954   -0.07949    0.04247
C     1.92290    0.00523   -0.00012    0.01059   -0.00029   -0.07281
C     1.19948    1.20948   -0.00208   -0.02000    0.07975    0.04174
C    -0.19253    1.20784    0.00429   -0.05441    0.09633    0.02424
C    -0.88145   -0.00291    0.01272    0.05374    0.00004   -0.02714
Cl   -2.64466   -0.00805    0.02538   -0.00726   -0.00001    0.00203
N     3.31899    0.00898   -0.06688    0.09299    0.00042    0.02864
H     3.75984    0.84784    0.28973    0.13202    0.01615   -0.06582
H    -0.72712   -2.14994    0.02362   -0.15876   -0.04117   -0.18251
H     1.74559   -2.14800    0.00561    0.00386   -0.06981   -0.18568
H     1.73298    2.15736   -0.01373    0.00347    0.06815   -0.18618
H    -0.73970    2.14497    0.00428   -0.15897    0.03859   -0.18276
H     3.76473   -0.82380    0.29780    0.13204   -0.01605   -0.06569
14
Model[17]: PATH=Frequencies;IRIntensity=0.18 km/mol;Frequency=947.06 cm^-1
C    -0.18545   -1.20964    0.01521    0.00292    0.00186    0.07732
C     1.20653   -1.20321    0.00878   -0.00032    0.00188   -0.06133
C     1.92290    0.00523   -0.00012   -0.00223    0.00008    0.01929
C     1.19948    1.20948   -0.00208   -0.00031   -0.00243   -0.06139
C    -0.19253    1.20784    0.00429    0.00292   -0.00114    0.07742
C    -0.88145   -0.00291    0.01272    0.00161   -0.00013   -0.02914
Cl   -2.64466   -0.00805    0.02538   -0.00047    0.00001    0.00286
N     3.31899    0.00898   -0.06688   -0.00214   -0.00005   -0.00931
H     3.75984    0.84784    0.28973   -0.00624   -0.00389    0.00900
H    -0.72712   -2.14994    0.02362    0.00331   -0.00317   -0.48917
H     1.74559   -2.14800    0.00561   -0.00129    0.00015    0.36320
H     1.73298    2.15736   -0.01373   -0.00130    0.00310    0.36358
H    -0.73970    2.14497    0.00428    0.00329   -0.00121   -0.48965
H     3.76473   -0.82380    0.29780   -0.00624    0.00395    0.00895
14
Model[18]: PATH=Frequencies;IRIntensity=0.00 km/mol;Frequency=964.18 cm^-1
C    -0.18545   -1.20964    0.01521   -0.00224   -0.00087   -0.08126
C     1.20653   -1.20321    0.00878    0.00083   -0.00170    0.06611
C     1.92290    0.00523   -0.00012    0.00000    0.00055   -0.00001
C     1.19948    1.20948   -0.00208   -0.00082   -0.00228   -0.06603
C    -0.19253    1.20784    0.00429    0.00224   -0.00013    0.08119
C    -0.88145   -0.00291    0.01272   -0.00001    0.00117    0.00001
Cl   -2.64466   -0.00805    0.02538    0.00000   -0.00011    0.00000
N     3.31899    0.00898   -0.06688    0.00000    0.00266   -0.00001
H     3.75984    0.84784    0.28973    0.00868   -0.00368    0.00548
H    -0.72712   -2.14994    0.02362   -0.00469    0.00538    0.47754
H     1.74559   -2.14800    0.00561    0.00432    0.00163   -0.37088
H     1.73298    2.15736   -0.01373   -0.00434    0.00494    0.37046
H    -0.73970    2.14497    0.00428    0.00464    0.00110   -0.47707
H     3.76473   -0.82380    0.29780   -0.00866   -0.00379   -0.00544
14
Model[19]: PATH=Frequencies;IRIntensity=13.86 km/mol;Frequency=1028.05 cm^-1
C    -0.18545   -1.20964    0.01521    0.01302    0.09665   -0.00033
C     1.20653   -1.20321    0.00878    0.03319   -0.13769   -0.00023
C     1.92290    0.00523   -0.00012   -0.00701    0.00000    0.00297
C     1.19948    1.20948   -0.00208    0.03239    0.13786   -0.00146
C    -0.19253    1.20784    0.00429    0.01359   -0.09657    0.00053
C    -0.88145   -0.00291    0.01272   -0.08301   -0.00024    0.00041
Cl   -2.64466   -0.00805    0.02538    0.00904    0.00003   -0.00006
N     3.31899    0.00898   -0.06688    0.00678    0.00000   -0.00510
H     3.75984    0.84784    0.28973    0.00038   -0.00680    0.02345
H    -0.72712   -2.14994    0.02362   -0.10448    0.16270   -0.00095
H     1.74559   -2.14800    0.00561   -0.11256   -0.22381    0.00303
H     1.73298    2.15736   -0.01373   -0.11388    0.22315    0.00099
H    -0.73970    2.14497    0.00428   -0.10352   -0.16331    0.00057
H     3.76473   -0.82380    0.29780    0.00029    0.00702    0.02341
14
Model[20]: PATH=Frequencies;IRIntensity=1.82 km/mol;Frequency=1096.69 cm^-1
C    -0.18545   -1.20964    0.01521   -0.04073   -0.03038    0.00103
C     1.20653   -1.20321    0.00878    0.02607   -0.06350   -0.00318
C     1.92290    0.00523   -0.00012   -0.00024    0.08139   -0.00034
C     1.19948    1.20948   -0.00208   -0.02571   -0.06363    0.00374
C    -0.19253    1.20784    0.00429    0.04092   -0.03014   -0.00076
C    -0.88145   -0.00291    0.01272   -0.00014    0.04280   -0.00019
Cl   -2.64466   -0.00805    0.02538    0.00001   -0.00205    0.00001
N     3.31899    0.00898   -0.06688   -0.00020    0.06757   -0.00033
H     3.75984    0.84784    0.28973    0.45278   -0.13184   -0.09371
H    -0.72712   -2.14994    0.02362   -0.26841    0.09494   -0.00266
H     1.74559   -2.14800    0.00561    0.11877   -0.01858    0.01658
H     1.73298    2.15736   -0.01373   -0.11863   -0.01945   -0.01637
H    -0.73970    2.14497    0.00428    0.26795    0.09660    0.00181
H     3.76473   -0.82380    0.29780   -0.45200   -0.13358    0.09496
14
Model[21]: PATH=Frequencies;IRIntensity=39.26 km/mol;Frequency=1114.10 cm^-1
C    -0.18545   -1.20964    0.01521   -0.01398   -0.06779    0.00068
C     1.20653   -1.20321    0.00878    0.05181   -0.03049   -0.00081
C     1.92290    0.00523   -0.00012   -0.00154   -0.00001    0.00059
C     1.19948    1.20948   -0.00208    0.05165    0.03079   -0.00108
C    -0.19253    1.20784    0.00429   -0.01439    0.06771    0.00007
C    -0.88145   -0.00291    0.01272   -0.20283   -0.00059    0.00104
Cl   -2.64466   -0.00805    0.02538    0.02291    0.00007   -0.00015
N     3.31899    0.00898   -0.06688   -0.00770   -0.00003   -0.00075
H     3.75984    0.84784    0.28973   -0.00471   -0.00315    0.00343
H    -0.72712   -2.14994    0.02362    0.21659   -0.21328   -0.00205
H     1.74559   -2.14800    0.00561    0.21432    0.05596    0.00417
H     1.73298    2.15736   -0.01373    0.21470   -0.05467    0.00466
H    -0.73970    2.14497    0.00428    0.21529    0.21451   -0.00397
H     3.76473   -0.82380    0.29780   -0.00466    0.00318    0.00339
14
Model[22]: PATH=Frequencies;IRIntensity=7.31 km/mol;Frequency=1162.25 cm^-1
C    -0.18545   -1.20964    0.01521   -0.04285   -0.01376    0.00096
C     1.20653   -1.20321    0.00878    0.05472    0.01010   -0.00060
C     1.92290    0.00523   -0.00012    0.00004   -0.01549    0.00005
C     1.19948    1.20948   -0.00208   -0.05479    0.00980    0.00051
C    -0.19253    1.20784    0.00429    0.04295   -0.01351   -0.00084
C    -0.88145   -0.00291    0.01272   -0.00006    0.01834   -0.00008
Cl   -2.64466   -0.00805    0.02538    0.00001   -0.00150    0.00001
N     3.31899    0.00898   -0.06688    0.00016   -0.05193    0.00025
H     3.75984    0.84784    0.28973   -0.28564    0.07293    0.05992
H    -0.72712   -2.14994    0.02362   -0.29416    0.12662   -0.00216
H     1.74559   -2.14800    0.00561    0.41702    0.21400    0.00027
H     1.73298    2.15736   -0.01373   -0.41840    0.21161   -0.00219
H    -0.73970    2.14497    0.00428    0.29355    0.12844    0.00100
H     3.76473   -0.82380    0.29780    0.28522    0.07402   -0.06063
14
Model[23]: PATH=Frequencies;IRIntensity=13.28 km/mol;Frequency=1211.16 cm^-1
C    -0.18545   -1.20964    0.01521    0.03781   -0.02658   -0.00051
C     1.20653   -1.20321    0.00878   -0.04550   -0.01948    0.00098
C     1.92290    0.00523   -0.00012    0.01231    0.00004    0.00118
C     1.19948    1.20948   -0.00208   -0.04560    0.01922    0.00080
C    -0.19253    1.20784    0.00429    0.03764    0.02680   -0.00075
C    -0.88145   -0.00291    0.01272    0.01975    0.00005   -0.00014
Cl   -2.64466   -0.00805    0.02538   -0.00195   -0.00001    0.00000
N     3.31899    0.00898   -0.06688   -0.00223   -0.00001   -0.00195
H     3.75984    0.84784    0.28973   -0.01765    0.00376    0.00857
H    -0.72712   -2.14994    0.02362    0.39223   -0.22881    0.00176
H     1.74559   -2.14800    0.00561   -0.42162   -0.23223   -0.00409
H     1.73298    2.15736   -0.01373   -0.42281    0.22962   -0.00616
H    -0.73970    2.14497    0.00428    0.39076    0.23106   -0.00032
H     3.76473   -0.82380    0.29780   -0.01768   -0.00379    0.00864
14
Model[24]: PATH=Frequencies;IRIntensity=65.87 km/mol;Frequency=1322.18 cm^-1
C    -0.18545   -1.20964    0.01521    0.04178    0.04690   -0.00021
C     1.20653   -1.20321    0.00878   -0.05409   -0.01889    0.00165
C     1.92290    0.00523   -0.00012   -0.19112   -0.00064   -0.00620
C     1.19948    1.20948   -0.00208   -0.05430    0.01866    0.00148
C    -0.19253    1.20784    0.00429    0.04213   -0.04658    0.00021
C    -0.88145   -0.00291    0.01272    0.01498   -0.00006   -0.00022
Cl   -2.64466   -0.00805    0.02538   -0.00321   -0.00001    0.00003
N     3.31899    0.00898   -0.06688    0.09974    0.00033    0.00649
H     3.75984    0.84784    0.28973    0.18053   -0.02326   -0.02314
H    -0.72712   -2.14994    0.02362    0.19615   -0.03311   -0.00101
H     1.74559   -2.14800    0.00561    0.18013    0.12481   -0.00221
H     1.73298    2.15736   -0.01373    0.18113   -0.12389   -0.00109
H    -0.73970    2.14497    0.00428    0.19613    0.03438   -0.00131
H     3.76473   -0.82380    0.29780    0.18026    0.02404   -0.02336
14
Model[25]: PATH=Frequencies;IRIntensity=2.97 km/mol;Frequency=1336.87 cm^-1
C    -0.18545   -1.20964    0.01521   -0.00836    0.03333   -0.00013
C     1.20653   -1.20321    0.00878    0.05375    0.05124   -0.00067
C     1.92290    0.00523   -0.00012    0.00018   -0.02430    0.00012
C     1.19948    1.20948   -0.00208   -0.05399    0.05092    0.00021
C    -0.19253    1.20784    0.00429    0.00812    0.03343   -0.00017
C    -0.88145   -0.00291    0.01272    0.00047   -0.16241    0.00073
Cl   -2.64466   -0.00805    0.02538    0.00000    0.00218   -0.00001
N     3.31899    0.00898   -0.06688   -0.00005   -0.00227    0.00000
H     3.75984    0.84784    0.28973    0.00989   -0.00349   -0.00903
H    -0.72712   -2.14994    0.02362   -0.33012    0.22077    0.00097
H     1.74559   -2.14800    0.00561   -0.28234   -0.13520   -0.00127
H     1.73298    2.15736   -0.01373    0.28294   -0.13338    0.00249
H    -0.73970    2.14497    0.00428    0.32858    0.22264   -0.00297
H     3.76473   -0.82380    0.29780   -0.01008   -0.00349    0.00909
14
Model[26]: PATH=Frequencies;IRIntensity=4.03 km/mol;Frequency=1368.77 cm^-1
C    -0.18545   -1.20964    0.01521    0.09989   -0.05991   -0.00039
C     1.20653   -1.20321    0.00878   -0.05656   -0.02732    0.00162
C     1.92290    0.00523   -0.00012   -0.00044    0.13186   -0.00061
C     1.19948    1.20948   -0.00208    0.05667   -0.02700   -0.00137
C    -0.19253    1.20784    0.00429   -0.09952   -0.06053    0.00093
C    -0.88145   -0.00291    0.01272   -0.00016    0.05967   -0.00027
Cl   -2.64466   -0.00805    0.02538   -0.00001    0.00128   -0.00001
N     3.31899    0.00898   -0.06688    0.00012   -0.03397    0.00016
H     3.75984    0.84784    0.28973   -0.20067    0.05384    0.04835
H    -0.72712   -2.14994    0.02362   -0.24748    0.13806    0.00032
H     1.74559   -2.14800    0.00561   -0.15042   -0.07937   -0.00162
H     1.73298    2.15736   -0.01373    0.15102   -0.07857    0.00232
H    -0.73970    2.14497    0.00428    0.24682    0.13953   -0.00156
H     3.76473   -0.82380    0.29780    0.20049    0.05457   -0.04887
14
Model[27]: PATH=Frequencies;IRIntensity=1.28 km/mol;Frequency=1477.02 cm^-1
C    -0.18545   -1.20964    0.01521    0.08419    0.03286   -0.00052
C     1.20653   -1.20321    0.00878   -0.11215    0.00148    0.00025
C     1.92290    0.00523   -0.00012    0.00025   -0.08950    0.00041
C     1.19948    1.20948   -0.00208    0.11216    0.00213   -0.00026
C    -0.19253    1.20784    0.00429   -0.08440    0.03236    0.00022
C    -0.88145   -0.00291    0.01272    0.00026   -0.08552    0.00039
Cl   -2.64466   -0.00805    0.02538   -0.00001    0.00315   -0.00001
N     3.31899    0.00898   -0.06688   -0.00010    0.03747   -0.00017
H     3.75984    0.84784    0.28973    0.15150   -0.03279   -0.02887
H    -0.72712   -2.14994    0.02362   -0.08802    0.14548   -0.00042
H     1.74559   -2.14800    0.00561    0.22797    0.20523    0.00096
H     1.73298    2.15736   -0.01373   -0.22919    0.20388   -0.00280
H    -0.73970    2.14497    0.00428    0.08722    0.14602   -0.00089
H     3.76473   -0.82380    0.29780   -0.15132   -0.03342    0.02917
14
Model[28]: PATH=Frequencies;IRIntensity=138.45 km/mol;Frequency=1546.64 cm^-1
C    -0.18545   -1.20964    0.01521    0.08602   -0.06994   -0.00001
C     1.20653   -1.20321    0.00878    0.03204    0.05844    0.00003
C     1.92290    0.00523   -0.00012   -0.10836   -0.00034   -0.00219
C     1.19948    1.20948   -0.00208    0.03239   -0.05823    0.00055
C    -0.19253    1.20784    0.00429    0.08558    0.07041   -0.00064
C    -0.88145   -0.00291    0.01272   -0.08919   -0.00024    0.00039
Cl   -2.64466   -0.00805    0.02538    0.00266    0.00001   -0.00001
N     3.31899    0.00898   -0.06688    0.02835    0.00010    0.00328
H     3.75984    0.84784    0.28973    0.06344   -0.01130   -0.01115
H    -0.72712   -2.14994    0.02362   -0.27926    0.13088    0.00071
H     1.74559   -2.14800    0.00561   -0.25649   -0.09336   -0.00106
H     1.73298    2.15736   -0.01373   -0.25699    0.09183   -0.00190
H    -0.73970    2.14497    0.00428   -0.27843   -0.13249    0.00190
H     3.76473   -0.82380    0.29780    0.06336    0.01155   -0.01126
14
Model[29]: PATH=Frequencies;IRIntensity=0.49 km/mol;Frequency=1637.93 cm^-1
C    -0.18545   -1.20964    0.01521    0.04382   -0.08352    0.00020
C     1.20653   -1.20321    0.00878    0.03243    0.08450   -0.00051
C     1.92290    0.00523   -0.00012    0.00044   -0.15667    0.00071
C     1.19948    1.20948   -0.00208   -0.03286    0.08430   -0.00025
C    -0.19253    1.20784    0.00429   -0.04342   -0.08380    0.00055
C    -0.88145   -0.00291    0.01272   -0.00036    0.13115   -0.00059
Cl   -2.64466   -0.00805    0.02538    0.00000   -0.00129    0.00001
N     3.31899    0.00898   -0.06688   -0.00006    0.02548   -0.00012
H     3.75984    0.84784    0.28973    0.11144   -0.02589   -0.02467
H    -0.72712   -2.14994    0.02362   -0.11888    0.00208    0.00040
H     1.74559   -2.14800    0.00561   -0.10739    0.01187   -0.00043
H     1.73298    2.15736   -0.01373    0.10729    0.01256    0.00032
H    -0.73970    2.14497    0.00428    0.11897    0.00285   -0.00042
H     3.76473   -0.82380    0.29780   -0.11144   -0.02642    0.02485
14
Model[30]: PATH=Frequencies;IRIntensity=14.10 km/mol;Frequency=1664.11 cm^-1
C    -0.18545   -1.20964    0.01521   -0.10432    0.02468    0.00058
C     1.20653   -1.20321    0.00878    0.12141    0.03504   -0.00041
C     1.92290    0.00523   -0.00012   -0.09669   -0.00027   -0.00566
C     1.19948    1.20948   -0.00208    0.12161   -0.03437   -0.00010
C    -0.19253    1.20784    0.00429   -0.10414   -0.02525    0.00081
C    -0.88145   -0.00291    0.01272    0.05116    0.00013   -0.00039
Cl   -2.64466   -0.00805    0.02538    0.00018    0.00000    0.00001
N     3.31899    0.00898   -0.06688   -0.01063   -0.00005   -0.00244
H     3.75984    0.84784    0.28973    0.18964   -0.12246    0.04966
H    -0.72712   -2.14994    0.02362    0.08144   -0.08489   -0.00023
H     1.74559   -2.14800    0.00561   -0.13409   -0.10805   -0.00036
H     1.73298    2.15736   -0.01373   -0.13475    0.10721   -0.00133
H    -0.73970    2.14497    0.00428    0.08088    0.08534   -0.00099
H     3.76473   -0.82380    0.29780    0.18898    0.12405    0.04845
14
Model[31]: PATH=Frequencies;IRIntensity=94.61 km/mol;Frequency=1696.50 cm^-1
C    -0.18545   -1.20964    0.01521    0.02959   -0.00932    0.00008
C     1.20653   -1.20321    0.00878   -0.03900   -0.01055    0.00120
C     1.92290    0.00523   -0.00012    0.05724    0.00006   -0.01381
C     1.19948    1.20948   -0.00208   -0.03906    0.01037    0.00111
C    -0.19253    1.20784    0.00429    0.02951    0.00947    0.00000
C    -0.88145   -0.00291    0.01272   -0.01378   -0.00002    0.00008
Cl   -2.64466   -0.00805    0.02538   -0.00001    0.00000    0.00001
N     3.31899    0.00898   -0.06688   -0.08756   -0.00034   -0.01844
H     3.75984    0.84784    0.28973    0.46132   -0.36300    0.20008
H    -0.72712   -2.14994    0.02362   -0.02731    0.02395   -0.00126
H     1.74559   -2.14800    0.00561    0.02955    0.03233   -0.00191
H     1.73298    2.15736   -0.01373    0.02976   -0.03214   -0.00161
H    -0.73970    2.14497    0.00428   -0.02712   -0.02411   -0.00104
H     3.76473   -0.82380    0.29780    0.45909    0.36759    0.19657
14
Model[32]: PATH=Frequencies;IRIntensity=14.35 km/mol;Frequency=3180.02 cm^-1
C    -0.18545   -1.20964    0.01521   -0.00348   -0.00916    0.00008
C     1.20653   -1.20321    0.00878   -0.02807    0.04930    0.00014
C     1.92290    0.00523   -0.00012    0.00006   -0.00292    0.00001
C     1.19948    1.20948   -0.00208    0.02849    0.05076   -0.00060
C    -0.19253    1.20784    0.00429    0.00363   -0.00940    0.00000
C    -0.88145   -0.00291    0.01272    0.00001   -0.00047    0.00000
Cl   -2.64466   -0.00805    0.02538    0.00000    0.00003    0.00000
N     3.31899    0.00898   -0.06688   -0.00001    0.00023    0.00000
H     3.75984    0.84784    0.28973   -0.00147    0.00050   -0.00078
H    -0.72712   -2.14994    0.02362    0.06008    0.10903   -0.00102
H     1.74559   -2.14800    0.00561    0.32214   -0.56966   -0.00215
H     1.73298    2.15736   -0.01373   -0.32707   -0.58642    0.00745
H    -0.73970    2.14497    0.00428   -0.06244    0.11176    0.00004
H     3.76473   -0.82380    0.29780    0.00136    0.00043    0.00077
14
Model[33]: PATH=Frequencies;IRIntensity=18.93 km/mol;Frequency=3180.31 cm^-1
C    -0.18545   -1.20964    0.01521   -0.00443   -0.01153    0.00011
C     1.20653   -1.20321    0.00878   -0.02770    0.05053    0.00013
C     1.92290    0.00523   -0.00012   -0.00389   -0.00005   -0.00005
C     1.19948    1.20948   -0.00208   -0.02668   -0.04941    0.00057
C    -0.19253    1.20784    0.00429   -0.00439    0.01123    0.00000
C    -0.88145   -0.00291    0.01272   -0.00043   -0.00001    0.00001
Cl   -2.64466   -0.00805    0.02538    0.00000    0.00000    0.00000
N     3.31899    0.00898   -0.06688    0.00034    0.00000    0.00007
H     3.75984    0.84784    0.28973    0.00416   -0.00321    0.00029
H    -0.72712   -2.14994    0.02362    0.07518    0.13575   -0.00123
H     1.74559   -2.14800    0.00561    0.32659   -0.58025   -0.00211
H     1.73298    2.15736   -0.01373    0.31489    0.56726   -0.00712
H    -0.73970    2.14497    0.00428    0.07413   -0.13204   -0.00001
H     3.76473   -0.82380    0.29780    0.00418    0.00325    0.00028
14
Model[34]: PATH=Frequencies;IRIntensity=9.89 km/mol;Frequency=3218.40 cm^-1
C    -0.18545   -1.20964    0.01521   -0.03086   -0.05296    0.00047
C     1.20653   -1.20321    0.00878    0.00815   -0.00988   -0.00004
C     1.92290    0.00523   -0.00012    0.00008    0.00133   -0.00001
C     1.19948    1.20948   -0.00208   -0.00715   -0.00863    0.00011
C    -0.19253    1.20784    0.00429    0.02807   -0.04737    0.00001
C    -0.88145   -0.00291    0.01272   -0.00023    0.00362   -0.00002
Cl   -2.64466   -0.00805    0.02538    0.00001   -0.00002    0.00000
N     3.31899    0.00898   -0.06688   -0.00001   -0.00019    0.00000
H     3.75984    0.84784    0.28973   -0.00008    0.00008    0.00019
H    -0.72712   -2.14994    0.02362    0.34632    0.60432   -0.00537
H     1.74559   -2.14800    0.00561   -0.06713    0.11401    0.00043
H     1.73298    2.15736   -0.01373    0.05811    0.09986   -0.00127
H    -0.73970    2.14497    0.00428   -0.31443    0.54118   -0.00005
H     3.76473   -0.82380    0.29780   -0.00006    0.00006   -0.00025
14
Model[35]: PATH=Frequencies;IRIntensity=0.51 km/mol;Frequency=3219.32 cm^-1
C    -0.18545   -1.20964    0.01521    0.02681    0.04763   -0.00041
C     1.20653   -1.20321    0.00878   -0.00818    0.01114    0.00004
C     1.92290    0.00523   -0.00012   -0.00146    0.00007    0.00000
C     1.19948    1.20948   -0.00208   -0.00891   -0.01215    0.00015
C    -0.19253    1.20784    0.00429    0.03029   -0.05289    0.00002
C    -0.88145   -0.00291    0.01272    0.00401    0.00021   -0.00002
Cl   -2.64466   -0.00805    0.02538   -0.00026    0.00000    0.00000
N     3.31899    0.00898   -0.06688    0.00024   -0.00001   -0.00007
H     3.75984    0.84784    0.28973    0.00130   -0.00009    0.00053
H    -0.72712   -2.14994    0.02362   -0.30759   -0.53795    0.00477
H     1.74559   -2.14800    0.00561    0.07254   -0.12465   -0.00044
H     1.73298    2.15736   -0.01373    0.07832    0.13625   -0.00170
H    -0.73970    2.14497    0.00428   -0.34665    0.59795   -0.00007
H     3.76473   -0.82380    0.29780    0.00131    0.00011    0.00050
14
Model[36]: PATH=Frequencies;IRIntensity=14.77 km/mol;Frequency=3550.92 cm^-1
C    -0.18545   -1.20964    0.01521   -0.00019   -0.00014    0.00019
C     1.20653   -1.20321    0.00878    0.00056    0.00038    0.00000
C     1.92290    0.00523   -0.00012    0.00137    0.00000   -0.00157
C     1.19948    1.20948   -0.00208    0.00056   -0.00037    0.00001
C    -0.19253    1.20784    0.00429   -0.00019    0.00014    0.00019
C    -0.88145   -0.00291    0.01272    0.00010    0.00000    0.00001
Cl   -2.64466   -0.00805    0.02538    0.00002    0.00000   -0.00001
N     3.31899    0.00898   -0.06688   -0.04465   -0.00029   -0.03079
H     3.75984    0.84784    0.28973    0.29554    0.58308    0.22006
H    -0.72712   -2.14994    0.02362    0.00002    0.00060   -0.00018
H     1.74559   -2.14800    0.00561   -0.00046   -0.00126   -0.00159
H     1.73298    2.15736   -0.01373   -0.00047    0.00124   -0.00160
H    -0.73970    2.14497    0.00428    0.00003   -0.00060   -0.00017
H     3.76473   -0.82380    0.29780    0.29887   -0.57906    0.22561
14
Model[37]: PATH=Frequencies;IRIntensity=9.81 km/mol;Frequency=3649.41 cm^-1
C    -0.18545   -1.20964    0.01521   -0.00011    0.00004    0.00001
C     1.20653   -1.20321    0.00878    0.00004   -0.00039    0.00011
C     1.92290    0.00523   -0.00012    0.00000    0.00112   -0.00001
C     1.19948    1.20948   -0.00208   -0.00004   -0.00039   -0.00011
C    -0.19253    1.20784    0.00429    0.00011    0.00004   -0.00001
C    -0.88145   -0.00291    0.01272    0.00000   -0.00008    0.00000
Cl   -2.64466   -0.00805    0.02538    0.00000    0.00000    0.00000
N     3.31899    0.00898   -0.06688   -0.00024    0.07956   -0.00039
H     3.75984    0.84784    0.28973   -0.29473   -0.55629   -0.23602
H    -0.72712   -2.14994    0.02362    0.00018    0.00003   -0.00001
H     1.74559   -2.14800    0.00561   -0.00135   -0.00038   -0.00066
H     1.73298    2.15736   -0.01373    0.00136   -0.00036    0.00067
H    -0.73970    2.14497    0.00428   -0.00018    0.00003    0.00001
H     3.76473   -0.82380    0.29780    0.29805   -0.55238    0.24142
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
<PeakData id="1" title="asymmetric stretch of NH2 group (~3474 cm-1)" peakShape="broad" model="4ClA.37" xMax="3494" xMin="3454"  yMax="1" yMin="0" />
<PeakData id="2" title="symmetric stretch of NH2 group (~3382 cm-1)" peakShape="broad" model="4ClA.36" xMax="3402" xMin="3362"  yMax="1" yMin="0" />
<PeakData id="3" title="Ar C-H asymmetric stretch(~2924 cm-1)" peakShape="broad" model="4ClA.32" xMax="2944" xMin="2904"  yMax="1" yMin="0" />
<PeakData id="4" title="Ar C-H symmetric stretch (~2854 cm-1)" peakShape="broad" model="4ClA.33" xMax="2874" xMin="2834"  yMax="1" yMin="0" />
<PeakData id="5" title="NH2 bend (~1616 cm-1)" peakShape="broad" model="4ClA.31" xMax="1636" xMin="1596"  yMax="1" yMin="0" />
<PeakData id="6" title="C=C aromatic ring (~1492 cm-1)" peakShape="broad" model="4ClA.27" xMax="1532" xMin="1452"  yMax="1" yMin="0" />
</Peaks>
##INSTRUMENT PARAMETERS=
  X: 4000.00,400.00 cm-1; 16 scans; mode ratio; resol 2.00 cm-1; apod strong
##DATA PROCESSING=
##MOLFORM= C6H6ClN
##MW=127.57
##CASREGISTRYNO= 106-47-8
##MP= 67
##BP= 232
##STATE= solid
##RESOLUTION=   2.000000
##DELTAX=  -2.000002
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 3.6E-3
##YFACTOR= 8.11943557E-7
##FIRSTX= 400
##FIRSTY= 0.70231256
##LASTX= 4000
##NPOINTS= 1801
##XYDATA= (X++(Y..Y))
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##END=
##TITLE=4-chloroaniline $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=NMR SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=2
##ORIGIN=Dept of Chemistry, UWI, Jamaica
##OWNER=public domain
##DATE=13 Feb 2012 20:45:52
##.OBSERVE FREQUENCY=50.329
##.ACQUISITION TIME=2.608
##.ZERO FILL=0
##.OBSERVE NUCLEUS=^13C
##.ACQUISITION MODE=SIMULTANEOUS
##SPECTROMETER/DATA SYSTEM= Bruker Avance
<Models>
<ModelData id="pchloroaniline" type="MOL">
4-chloroaniline

  created with ArgusLab version 4.0.1
 14 14  0  0  0  0  0  0  0  0  0 V2000
   -0.1855   -1.2096    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -1.2032    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.0052   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    1.2095   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.2078    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.0029    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.0081    0.0254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.0090   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.8478    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -2.1499    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.1480    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    2.1574   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    2.1450    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -0.8238    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  6  4  0  0  0  0
  1 10  1  0  0  0  0
  2  3  4  0  0  0  0
  2 11  1  0  0  0  0
  3  4  4  0  0  0  0
  3  8  4  0  0  0  0
  4  5  4  0  0  0  0
  4 12  1  0  0  0  0
  5  6  4  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="13CNMR" xUnits="ppm" yUnits="arbitrary units" >
<PeakData id="1" title="amine-C1 ~147" peakShape="singlet" model="pchloroaniline" atoms="3" xMax="148" xMin="146"  yMax="10000" yMin="0" />
<PeakData id="2" title="C2,C6 ~118" peakShape="multiplet" model="pchloroaniline"  atoms="2,4" xMax="119" xMin="117"  yMax="10000" yMin="0" />
<PeakData id="3" title="chloro-C4 ~124" peakShape="multiplet" model="pchloroaniline" atoms="6" xMax="125" xMin="123"  yMax="10000" yMin="0" />
<PeakData id="4" title="C3,C5 ~130" peakShape="multiplet" model="pchloroaniline" atoms="1,5" xMax="131" xMin="129"  yMax="10000" yMin="0" />
</Peaks>
##SOLVENTNAME= MeOD
##.OBSERVE FREQUENCY= 50.329
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1.25655834E-2
##YFACTOR= 7.37338496E-2
##FIRSTX= -172.48339836
##FIRSTY= 33.72077637
##LASTX= 12393.1
##NPOINTS= 32768
##XYDATA= (X++(Y..Y))
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##END=
##TITLE= 3-chloroaniline
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Chem. Dep't, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2006/07/04 12:58:39.0090 -0400 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER 1000 FT-IR
##INSTRUMENT PARAMETERS=
  X: 4400.00,500.00 cm-1; 16 scans; mode ratio; resol 0.50 cm-1; apod strong
##$MODELS=
<Models>
<ModelData id="mchloroaniline" type="MOL">
3-chloroaniline
RLDSViewer          3D                             0

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.5898   -1.9889   -0.0608 C   0  0  0  0  0  0  0  0  0  1
    0.7969   -1.9633   -0.1675 C   0  0  0  0  0  0  0  0  0  2
    1.4855   -0.7383   -0.1787 C   0  0  0  0  0  0  0  0  0  3
    0.7490    0.4543   -0.0807 C   0  0  0  0  0  0  0  0  0  4
   -0.6361    0.3966    0.0252 C   0  0  0  0  0  0  0  0  0  5
   -1.3316   -0.8102    0.0376 C   0  0  0  0  0  0  0  0  0  6
   -2.4122   -0.8253    0.1206 H   0  0  0  0  0  0  0  0  0  7
    2.8803   -0.7041   -0.2269 N   0  0  0  0  0  0  0  0  0  8
    3.2765    0.1557   -0.5862 H   0  0  0  0  0  0  0  0  0  9
   -1.5369    1.9087    0.1436 Cl  0  0  0  0  0  0  0  0  0 10
   -1.1062   -2.9453   -0.0543 H   0  0  0  0  0  0  0  0  0 11
    1.3562   -2.8933   -0.2386 H   0  0  0  0  0  0  0  0  0 12
    1.2549    1.4149   -0.0826 H   0  0  0  0  0  0  0  0  0 13
    3.3119   -1.5163   -0.6503 H   0  0  0  0  0  0  0  0  0 14
  1  2  4  0  0  0
  1 11  1  0  0  0
  1  6  4  0  0  0
  2  3  4  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  4  0  0  0
  4 13  1  0  0  0
  4  5  4  0  0  0
  5 10  1  0  0  0
  5  6  4  0  0  0
  6  7  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
M  END
</ModelData>
<ModelData id="3ClA" type="XYZVIB" vibrationScale="0.1" baseModel="mchloroaniline">
14
Model[1]: Jmol 12.1.39_dev  2011-02-16 09:29
C    -0.58982   -1.98886   -0.06076
C     0.79692   -1.96333   -0.16754
C     1.48551   -0.73827   -0.17871
C     0.74903    0.45429   -0.08073
C    -0.63613    0.39657    0.02524
C    -1.33160   -0.81018    0.03762
H    -2.41220   -0.82535    0.12061
N     2.88034   -0.70405   -0.22690
H     3.27654    0.15568   -0.58624
Cl   -1.53688    1.90871    0.14362
H    -1.10620   -2.94529   -0.05431
H     1.35615   -2.89331   -0.23861
H     1.25492    1.41493   -0.08263
H     3.31187   -1.51630   -0.65025
14
Model[2]: PATH=Frequencies;IRIntensity=1.70 km/mol;Frequency=183.48 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.00159    0.00084   -0.01998
C     0.79692   -1.96333   -0.16754   -0.00609    0.00309   -0.07799
C     1.48551   -0.73827   -0.17871    0.00195   -0.00048    0.02687
C     0.74903    0.45429   -0.08073    0.01229   -0.00525    0.16120
C    -0.63613    0.39657    0.02524    0.00898   -0.00402    0.11863
C    -1.33160   -0.81018    0.03762    0.00594   -0.00266    0.07870
H    -2.41220   -0.82535    0.12061    0.00482   -0.00217    0.06420
N     2.88034   -0.70405   -0.22690   -0.00077   -0.00445   -0.05662
H     3.27654    0.15568   -0.58624   -0.02038    0.03525    0.01678
Cl   -1.53688    1.90871    0.14362   -0.00538    0.00239   -0.07047
H    -1.10620   -2.94529   -0.05431   -0.00648    0.00305   -0.08450
H     1.35615   -2.89331   -0.23861   -0.01538    0.00710   -0.20354
H     1.25492    1.41493   -0.08263    0.01510   -0.00663    0.20112
H     3.31187   -1.51630   -0.65025   -0.03605    0.04350   -0.18462
14
Model[3]: PATH=Frequencies;IRIntensity=4.56 km/mol;Frequency=226.28 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.00034   -0.00009   -0.00065
C     0.79692   -1.96333   -0.16754    0.01020   -0.00452    0.13290
C     1.48551   -0.73827   -0.17871    0.00417   -0.00212    0.05892
C     0.74903    0.45429   -0.08073    0.00705   -0.00341    0.09488
C    -0.63613    0.39657    0.02524   -0.00128    0.00026   -0.01228
C    -1.33160   -0.81018    0.03762   -0.01088    0.00440   -0.13519
H    -2.41220   -0.82535    0.12061   -0.02129    0.00901   -0.26993
N     2.88034   -0.70405   -0.22690   -0.00106    0.00669   -0.11819
H     3.27654    0.15568   -0.58624   -0.06457   -0.00888   -0.22451
Cl   -1.53688    1.90871    0.14362    0.00084   -0.00026    0.00933
H    -1.10620   -2.94529   -0.05431   -0.00138    0.00037   -0.01831
H     1.35615   -2.89331   -0.23861    0.01583   -0.00607    0.19806
H     1.25492    1.41493   -0.08263    0.01095   -0.00547    0.13323
H     3.31187   -1.51630   -0.65025   -0.06018   -0.00749   -0.15035
14
Model[4]: PATH=Frequencies;IRIntensity=0.49 km/mol;Frequency=243.96 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.00248   -0.05002   -0.00119
C     0.79692   -1.96333   -0.16754    0.00292   -0.02364    0.00038
C     1.48551   -0.73827   -0.17871   -0.03355   -0.00209    0.00255
C     0.74903    0.45429   -0.08073   -0.07210   -0.04034    0.00273
C    -0.63613    0.39657    0.02524   -0.06038   -0.05653    0.00235
C    -1.33160   -0.81018    0.03762   -0.04586   -0.06930    0.00099
H    -2.41220   -0.82535    0.12061   -0.04584   -0.10270    0.00003
N     2.88034   -0.70405   -0.22690   -0.04007    0.12631    0.00674
H     3.27654    0.15568   -0.58624   -0.13322    0.18249    0.03863
Cl   -1.53688    1.90871    0.14362    0.09379    0.02771   -0.00612
H    -1.10620   -2.94529   -0.05431    0.02347   -0.06437   -0.00300
H     1.35615   -2.89331   -0.23861    0.02111   -0.01239   -0.00015
H     1.25492    1.41493   -0.08263   -0.09877   -0.02675    0.00461
H     3.31187   -1.51630   -0.65025    0.05353    0.18742   -0.01449
14
Model[5]: PATH=Frequencies;IRIntensity=20.72 km/mol;Frequency=295.06 cm^-1
C    -0.58982   -1.98886   -0.06076    0.00274    0.00271   -0.00077
C     0.79692   -1.96333   -0.16754    0.00238   -0.00370    0.03503
C     1.48551   -0.73827   -0.17871    0.00229   -0.00142    0.00250
C     0.74903    0.45429   -0.08073    0.00259   -0.00005   -0.03058
C    -0.63613    0.39657    0.02524    0.00052    0.00364   -0.00262
C    -1.33160   -0.81018    0.03762    0.00226    0.00647   -0.00875
H    -2.41220   -0.82535    0.12061    0.00246    0.00590   -0.00625
N     2.88034   -0.70405   -0.22690    0.00387   -0.04467   -0.00431
H     3.27654    0.15568   -0.58624    0.03003    0.20999    0.63433
Cl   -1.53688    1.90871    0.14362   -0.00588    0.00144    0.00287
H    -1.10620   -2.94529   -0.05431    0.00016    0.00421    0.01643
H     1.35615   -2.89331   -0.23861    0.01077   -0.00318    0.10823
H     1.25492    1.41493   -0.08263   -0.00550    0.00499   -0.10110
H     3.31187   -1.51630   -0.65025   -0.03980    0.25768   -0.62971
14
Model[6]: PATH=Frequencies;IRIntensity=5.81 km/mol;Frequency=405.95 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.07957    0.05720    0.00899
C     0.79692   -1.96333   -0.16754   -0.07179    0.03838    0.00710
C     1.48551   -0.73827   -0.17871   -0.01295    0.01242    0.00135
C     0.74903    0.45429   -0.08073    0.03913    0.02617   -0.00233
C    -0.63613    0.39657    0.02524    0.05650    0.00992   -0.00480
C    -1.33160   -0.81018    0.03762   -0.02141    0.07115    0.00348
H    -2.41220   -0.82535    0.12061   -0.02168    0.16367    0.00617
N     2.88034   -0.70405   -0.22690   -0.01861    0.06516    0.00296
H     3.27654    0.15568   -0.58624   -0.07466    0.09610    0.01547
Cl   -1.53688    1.90871    0.14362    0.04450   -0.11337   -0.00709
H    -1.10620   -2.94529   -0.05431   -0.09639    0.06671    0.01140
H     1.35615   -2.89331   -0.23861   -0.10522    0.01880    0.00694
H     1.25492    1.41493   -0.08263    0.04567    0.02239    0.00031
H     3.31187   -1.51630   -0.65025    0.03973    0.09779    0.00065
14
Model[7]: PATH=Frequencies;IRIntensity=0.06 km/mol;Frequency=427.26 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.02367    0.00659    0.00673
C     0.79692   -1.96333   -0.16754   -0.00695   -0.11346   -0.00652
C     1.48551   -0.73827   -0.17871    0.01370   -0.11706   -0.00704
C     0.74903    0.45429   -0.08073    0.04837   -0.08113   -0.00378
C    -0.63613    0.39657    0.02524    0.05051    0.04049   -0.00633
C    -1.33160   -0.81018    0.03762    0.03913    0.04687   -0.00282
H    -2.41220   -0.82535    0.12061    0.03882    0.07629   -0.00150
N     2.88034   -0.70405   -0.22690    0.01539    0.09530    0.00410
H     3.27654    0.15568   -0.58624   -0.17350    0.16991   -0.02742
Cl   -1.53688    1.90871    0.14362   -0.04847    0.03099    0.00495
H    -1.10620   -2.94529   -0.05431   -0.10480    0.04996    0.01883
H     1.35615   -2.89331   -0.23861   -0.07259   -0.15176   -0.01435
H     1.25492    1.41493   -0.08263    0.14464   -0.13044    0.00620
H     3.31187   -1.51630   -0.65025    0.19366    0.17895    0.02497
14
Model[8]: PATH=Frequencies;IRIntensity=9.01 km/mol;Frequency=451.09 cm^-1
C    -0.58982   -1.98886   -0.06076    0.01278   -0.00592    0.14787
C     0.79692   -1.96333   -0.16754   -0.00651    0.00640   -0.09358
C     1.48551   -0.73827   -0.17871   -0.00567    0.00600   -0.06904
C     0.74903    0.45429   -0.08073    0.00552    0.00057    0.08766
C    -0.63613    0.39657    0.02524   -0.00919    0.00243   -0.10604
C    -1.33160   -0.81018    0.03762   -0.00574    0.00028   -0.06726
H    -2.41220   -0.82535    0.12061   -0.00396   -0.00155   -0.04450
N     2.88034   -0.70405   -0.22690   -0.00517   -0.00850    0.01345
H     3.27654    0.15568   -0.58624    0.04627    0.01780    0.13576
Cl   -1.53688    1.90871    0.14362    0.00164   -0.00046    0.00876
H    -1.10620   -2.94529   -0.05431    0.03347   -0.01552    0.38359
H     1.35615   -2.89331   -0.23861   -0.00235    0.00828   -0.08476
H     1.25492    1.41493   -0.08263    0.02061   -0.00710    0.31453
H     3.31187   -1.51630   -0.65025    0.02574    0.01601   -0.00015
14
Model[9]: PATH=Frequencies;IRIntensity=15.65 km/mol;Frequency=536.90 cm^-1
C    -0.58982   -1.98886   -0.06076    0.04052   -0.06253   -0.00656
C     0.79692   -1.96333   -0.16754    0.01599   -0.04767    0.00477
C     1.48551   -0.73827   -0.17871   -0.10334    0.01223   -0.00544
C     0.74903    0.45429   -0.08073    0.02270    0.07498    0.00127
C    -0.63613    0.39657    0.02524    0.05425    0.04296    0.01594
C    -1.33160   -0.81018    0.03762    0.12433   -0.00479   -0.01467
H    -2.41220   -0.82535    0.12061    0.12332    0.00831   -0.03208
N     2.88034   -0.70405   -0.22690   -0.16065   -0.00277   -0.00535
H     3.27654    0.15568   -0.58624   -0.08216    0.00357    0.11188
Cl   -1.53688    1.90871    0.14362    0.00759   -0.00415   -0.00208
H    -1.10620   -2.94529   -0.05431   -0.01807   -0.03021   -0.00339
H     1.35615   -2.89331   -0.23861    0.11328    0.01079    0.02025
H     1.25492    1.41493   -0.08263    0.09644    0.03482   -0.00421
H     3.31187   -1.51630   -0.65025   -0.10312   -0.02536    0.10989
14
Model[10]: PATH=Frequencies;IRIntensity=98.65 km/mol;Frequency=567.46 cm^-1
C    -0.58982   -1.98886   -0.06076    0.00233   -0.01692   -0.00981
C     0.79692   -1.96333   -0.16754   -0.00297   -0.00336   -0.03538
C     1.48551   -0.73827   -0.17871   -0.01570   -0.00082    0.14938
C     0.74903    0.45429   -0.08073    0.00340    0.01426    0.00558
C    -0.63613    0.39657    0.02524   -0.00442    0.01534   -0.15530
C    -1.33160   -0.81018    0.03762    0.03036   -0.00461    0.05044
H    -2.41220   -0.82535    0.12061    0.04148   -0.00542    0.19774
N     2.88034   -0.70405   -0.22690    0.00655   -0.00216    0.02008
H     3.27654    0.15568   -0.58624   -0.19629   -0.02588   -0.28553
Cl   -1.53688    1.90871    0.14362    0.00310   -0.00147    0.01021
H    -1.10620   -2.94529   -0.05431   -0.01222   -0.00891   -0.03822
H     1.35615   -2.89331   -0.23861    0.00680    0.01567   -0.20845
H     1.25492    1.41493   -0.08263    0.01522    0.00801   -0.03415
H     3.31187   -1.51630   -0.65025   -0.20844    0.05105   -0.32308
14
Model[11]: PATH=Frequencies;IRIntensity=263.81 km/mol;Frequency=629.09 cm^-1
C    -0.58982   -1.98886   -0.06076    0.00808    0.02892   -0.02692
C     0.79692   -1.96333   -0.16754    0.01114   -0.00168    0.02090
C     1.48551   -0.73827   -0.17871    0.03649   -0.00911    0.07944
C     0.74903    0.45429   -0.08073   -0.00056   -0.01497    0.03042
C    -0.63613    0.39657    0.02524   -0.01269   -0.00565   -0.10077
C    -1.33160   -0.81018    0.03762   -0.02052    0.00510    0.04816
H    -2.41220   -0.82535    0.12061   -0.01296   -0.01058    0.13560
N     2.88034   -0.70405   -0.22690   -0.04556    0.00041   -0.10861
H     3.27654    0.15568   -0.58624    0.22958    0.07219    0.42594
Cl   -1.53688    1.90871    0.14362   -0.00143   -0.00043    0.00527
H    -1.10620   -2.94529   -0.05431    0.01565    0.02398   -0.09482
H     1.35615   -2.89331   -0.23861   -0.02933   -0.01501   -0.12311
H     1.25492    1.41493   -0.08263   -0.02050   -0.00474   -0.02766
H     3.31187   -1.51630   -0.65025    0.23903   -0.08756    0.40062
14
Model[12]: PATH=Frequencies;IRIntensity=12.54 km/mol;Frequency=698.83 cm^-1
C    -0.58982   -1.98886   -0.06076    0.09601    0.12662    0.05308
C     0.79692   -1.96333   -0.16754    0.07357   -0.03250   -0.04344
C     1.48551   -0.73827   -0.17871   -0.01272   -0.03005    0.05365
C     0.74903    0.45429   -0.08073   -0.07339   -0.06173   -0.02699
C    -0.63613    0.39657    0.02524   -0.06005    0.05207    0.05315
C    -1.33160   -0.81018    0.03762   -0.00724    0.06366   -0.03961
H    -2.41220   -0.82535    0.12061   -0.01435   -0.05870   -0.16744
N     2.88034   -0.70405   -0.22690   -0.04227   -0.01879    0.00271
H     3.27654    0.15568   -0.58624   -0.04561   -0.02716   -0.02071
Cl   -1.53688    1.90871    0.14362    0.01514   -0.03019   -0.00174
H    -1.10620   -2.94529   -0.05431    0.05490    0.14993    0.00209
H     1.35615   -2.89331   -0.23861    0.00853   -0.05850   -0.19074
H     1.25492    1.41493   -0.08263   -0.05225   -0.07362   -0.17674
H     3.31187   -1.51630   -0.65025   -0.08165   -0.02937   -0.01710
14
Model[13]: PATH=Frequencies;IRIntensity=13.55 km/mol;Frequency=702.38 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.04262   -0.07226    0.09736
C     0.79692   -1.96333   -0.16754   -0.04589    0.02116   -0.05020
C     1.48551   -0.73827   -0.17871    0.02328    0.01159    0.10041
C     0.74903    0.45429   -0.08073    0.03780    0.03547   -0.04885
C    -0.63613    0.39657    0.02524    0.04224   -0.03533    0.06491
C    -1.33160   -0.81018    0.03762   -0.00652   -0.03254   -0.06822
H    -2.41220   -0.82535    0.12061   -0.02492    0.04600   -0.28842
N     2.88034   -0.70405   -0.22690    0.01606    0.01088   -0.02365
H     3.27654    0.15568   -0.58624    0.03918    0.03415    0.06666
Cl   -1.53688    1.90871    0.14362   -0.00902    0.01748    0.00272
H    -1.10620   -2.94529   -0.05431   -0.02827   -0.08177   -0.03300
H     1.35615   -2.89331   -0.23861   -0.04768    0.04318   -0.37059
H     1.25492    1.41493   -0.08263   -0.00880    0.05993   -0.33360
H     3.31187   -1.51630   -0.65025    0.06166   -0.00299    0.05728
14
Model[14]: PATH=Frequencies;IRIntensity=44.31 km/mol;Frequency=781.70 cm^-1
C    -0.58982   -1.98886   -0.06076    0.00565   -0.00157    0.04759
C     0.79692   -1.96333   -0.16754    0.00614   -0.00216    0.07351
C     1.48551   -0.73827   -0.17871   -0.01056    0.00323   -0.07909
C     0.74903    0.45429   -0.08073   -0.00422    0.00140   -0.00481
C    -0.63613    0.39657    0.02524   -0.00833    0.00620   -0.05730
C    -1.33160   -0.81018    0.03762    0.01021   -0.00214    0.08800
H    -2.41220   -0.82535    0.12061   -0.03557    0.01339   -0.50474
N     2.88034   -0.70405   -0.22690    0.00478   -0.00493    0.02001
H     3.27654    0.15568   -0.58624   -0.00720   -0.00197    0.00499
Cl   -1.53688    1.90871    0.14362    0.00124   -0.00133    0.00285
H    -1.10620   -2.94529   -0.05431   -0.03934    0.01920   -0.49723
H     1.35615   -2.89331   -0.23861   -0.02573    0.01143   -0.35463
H     1.25492    1.41493   -0.08263    0.01656   -0.00915    0.21788
H     3.31187   -1.51630   -0.65025   -0.00500    0.02262   -0.05188
14
Model[15]: PATH=Frequencies;IRIntensity=35.49 km/mol;Frequency=863.18 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.00720   -0.00910   -0.00995
C     0.79692   -1.96333   -0.16754   -0.00077   -0.01436    0.02102
C     1.48551   -0.73827   -0.17871   -0.01284    0.00480   -0.08426
C     0.74903    0.45429   -0.08073   -0.00362    0.00041    0.14721
C    -0.63613    0.39657    0.02524   -0.01569    0.01949   -0.04721
C    -1.33160   -0.81018    0.03762    0.01557    0.00515    0.00890
H    -2.41220   -0.82535    0.12061    0.01243    0.00264   -0.02927
N     2.88034   -0.70405   -0.22690    0.01821    0.00276    0.02249
H     3.27654    0.15568   -0.58624    0.02816   -0.02019   -0.03441
Cl   -1.53688    1.90871    0.14362    0.00312   -0.00381    0.00331
H    -1.10620   -2.94529   -0.05431   -0.03360    0.00503    0.00343
H     1.35615   -2.89331   -0.23861   -0.00041   -0.01023   -0.03651
H     1.25492    1.41493   -0.08263   -0.07919    0.03878   -0.75621
H     3.31187   -1.51630   -0.65025    0.00347    0.00165    0.00053
14
Model[16]: PATH=Frequencies;IRIntensity=2.10 km/mol;Frequency=876.49 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.00164   -0.00594    0.00545
C     0.79692   -1.96333   -0.16754    0.00633   -0.00937    0.10916
C     1.48551   -0.73827   -0.17871   -0.00819    0.00345   -0.04961
C     0.74903    0.45429   -0.08073   -0.01014    0.00664   -0.00499
C    -0.63613    0.39657    0.02524   -0.00742    0.01082    0.03036
C    -1.33160   -0.81018    0.03762    0.00200    0.00534   -0.09622
H    -2.41220   -0.82535    0.12061    0.05288   -0.02453    0.56328
N     2.88034   -0.70405   -0.22690    0.01138   -0.00340    0.01327
H     3.27654    0.15568   -0.58624    0.01051   -0.00372    0.00598
Cl   -1.53688    1.90871    0.14362    0.00188   -0.00242   -0.00308
H    -1.10620   -2.94529   -0.05431   -0.01899    0.00304   -0.04243
H     1.35615   -2.89331   -0.23861   -0.04904    0.01080   -0.59471
H     1.25492    1.41493   -0.08263   -0.00278    0.00321    0.08348
H     3.31187   -1.51630   -0.65025    0.01112    0.01213   -0.02365
14
Model[17]: PATH=Frequencies;IRIntensity=45.39 km/mol;Frequency=903.62 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.04815   -0.06972    0.00120
C     0.79692   -1.96333   -0.16754   -0.01468   -0.09118   -0.01596
C     1.48551   -0.73827   -0.17871   -0.00536    0.01828    0.02590
C     0.74903    0.45429   -0.08073   -0.08899    0.06523   -0.01152
C    -0.63613    0.39657    0.02524   -0.08896    0.11241    0.01443
C    -1.33160   -0.81018    0.03762    0.07213    0.02739    0.00167
H    -2.41220   -0.82535    0.12061    0.06666   -0.00215   -0.04648
N     2.88034   -0.70405   -0.22690    0.10133    0.00406   -0.02375
H     3.27654    0.15568   -0.58624    0.19952   -0.01197    0.04763
Cl   -1.53688    1.90871    0.14362    0.01776   -0.02209   -0.00231
H    -1.10620   -2.94529   -0.05431   -0.21748    0.01886    0.02916
H     1.35615   -2.89331   -0.23861    0.01278   -0.08518    0.05234
H     1.25492    1.41493   -0.08263   -0.10537    0.07827    0.10634
H     3.31187   -1.51630   -0.65025    0.09144   -0.03080    0.03393
14
Model[18]: PATH=Frequencies;IRIntensity=0.32 km/mol;Frequency=979.56 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.00751    0.00419   -0.11303
C     0.79692   -1.96333   -0.16754    0.00234    0.00202    0.05900
C     1.48551   -0.73827   -0.17871   -0.00012   -0.00045    0.00247
C     0.74903    0.45429   -0.08073   -0.00205   -0.00095   -0.01441
C    -0.63613    0.39657    0.02524   -0.00033    0.00059    0.00363
C    -1.33160   -0.81018    0.03762    0.00752   -0.00294    0.05531
H    -2.41220   -0.82535    0.12061   -0.02314    0.00750   -0.34405
N     2.88034   -0.70405   -0.22690   -0.00008   -0.00150    0.00200
H     3.27654    0.15568   -0.58624   -0.00773    0.00178    0.00106
Cl   -1.53688    1.90871    0.14362    0.00009   -0.00002    0.00051
H    -1.10620   -2.94529   -0.05431    0.06026   -0.02660    0.70819
H     1.35615   -2.89331   -0.23861   -0.03556    0.01149   -0.36032
H     1.25492    1.41493   -0.08263    0.00379   -0.00396    0.03776
H     3.31187   -1.51630   -0.65025    0.00212    0.00211   -0.00412
14
Model[19]: PATH=Frequencies;IRIntensity=8.10 km/mol;Frequency=1012.23 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.01222   -0.03225    0.00187
C     0.79692   -1.96333   -0.16754   -0.07130    0.14881    0.00810
C     1.48551   -0.73827   -0.17871    0.00596   -0.00343    0.00345
C     0.74903    0.45429   -0.08073   -0.05946   -0.14769   -0.00151
C    -0.63613    0.39657    0.02524   -0.01580    0.03875    0.00276
C    -1.33160   -0.81018    0.03762    0.13947    0.00258   -0.01149
H    -2.41220   -0.82535    0.12061    0.14452   -0.00097   -0.00706
N     2.88034   -0.70405   -0.22690   -0.00005   -0.00116   -0.00664
H     3.27654    0.15568   -0.58624   -0.00252    0.01233    0.02787
Cl   -1.53688    1.90871    0.14362   -0.00038   -0.00046   -0.00001
H    -1.10620   -2.94529   -0.05431    0.02668   -0.04711   -0.01532
H     1.35615   -2.89331   -0.23861   -0.02809    0.17972    0.02140
H     1.25492    1.41493   -0.08263    0.00702   -0.18818   -0.00210
H     3.31187   -1.51630   -0.65025    0.02538   -0.00454    0.03004
14
Model[20]: PATH=Frequencies;IRIntensity=3.00 km/mol;Frequency=1096.24 cm^-1
C    -0.58982   -1.98886   -0.06076    0.02969    0.04648   -0.00002
C     0.79692   -1.96333   -0.16754   -0.05641    0.04359    0.00242
C     1.48551   -0.73827   -0.17871   -0.00773   -0.06495   -0.00065
C     0.74903    0.45429   -0.08073    0.01947    0.08710    0.00360
C    -0.63613    0.39657    0.02524   -0.03783    0.04920    0.00453
C    -1.33160   -0.81018    0.03762    0.01685   -0.06910   -0.00370
H    -2.41220   -0.82535    0.12061    0.02198   -0.42278   -0.01560
N     2.88034   -0.70405   -0.22690    0.01489   -0.05702   -0.00391
H     3.27654    0.15568   -0.58624   -0.38185    0.11111   -0.04240
Cl   -1.53688    1.90871    0.14362    0.00585   -0.00496   -0.00062
H    -1.10620   -2.94529   -0.05431    0.11879    0.00385   -0.01326
H     1.35615   -2.89331   -0.23861   -0.19733   -0.03523    0.03259
H     1.25492    1.41493   -0.08263    0.04429    0.08296   -0.01215
H     3.31187   -1.51630   -0.65025    0.41240    0.12500    0.05305
14
Model[21]: PATH=Frequencies;IRIntensity=26.29 km/mol;Frequency=1106.24 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.00989   -0.08906   -0.00267
C     0.79692   -1.96333   -0.16754    0.04734    0.02888   -0.00259
C     1.48551   -0.73827   -0.17871   -0.00423   -0.01482    0.00062
C     0.74903    0.45429   -0.08073    0.04242   -0.01474   -0.00253
C    -0.63613    0.39657    0.02524   -0.04805    0.13725    0.00807
C    -1.33160   -0.81018    0.03762   -0.10656    0.01912    0.00892
H    -2.41220   -0.82535    0.12061   -0.12055    0.09206    0.01273
N     2.88034   -0.70405   -0.22690   -0.00412   -0.01091   -0.00182
H     3.27654    0.15568   -0.58624   -0.06390    0.01715    0.00006
Cl   -1.53688    1.90871    0.14362    0.00620   -0.01501   -0.00095
H    -1.10620   -2.94529   -0.05431    0.23333   -0.22896   -0.02367
H     1.35615   -2.89331   -0.23861    0.27733    0.16471   -0.01968
H     1.25492    1.41493   -0.08263    0.38198   -0.18743   -0.04540
H     3.31187   -1.51630   -0.65025    0.07422    0.02150    0.01729
14
Model[22]: PATH=Frequencies;IRIntensity=1.32 km/mol;Frequency=1151.58 cm^-1
C    -0.58982   -1.98886   -0.06076    0.01938    0.01996   -0.00028
C     0.79692   -1.96333   -0.16754   -0.05944   -0.01792    0.00447
C     1.48551   -0.73827   -0.17871   -0.00494    0.03080    0.00150
C     0.74903    0.45429   -0.08073    0.05832   -0.00872   -0.00529
C    -0.63613    0.39657    0.02524   -0.02757    0.03689    0.00302
C    -1.33160   -0.81018    0.03762   -0.00293   -0.04558   -0.00139
H    -2.41220   -0.82535    0.12061    0.00086   -0.41111   -0.01407
N     2.88034   -0.70405   -0.22690    0.00194    0.06326    0.00169
H     3.27654    0.15568   -0.58624    0.36663   -0.08734    0.04396
Cl   -1.53688    1.90871    0.14362    0.00178   -0.00293   -0.00020
H    -1.10620   -2.94529   -0.05431    0.06671   -0.00340   -0.00787
H     1.35615   -2.89331   -0.23861   -0.34215   -0.18722    0.01999
H     1.25492    1.41493   -0.08263    0.37483   -0.17323   -0.03464
H     3.31187   -1.51630   -0.65025   -0.35101   -0.09877   -0.04809
14
Model[23]: PATH=Frequencies;IRIntensity=4.55 km/mol;Frequency=1201.44 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.05652    0.02702    0.00473
C     0.79692   -1.96333   -0.16754    0.03986    0.01841   -0.00137
C     1.48551   -0.73827   -0.17871   -0.00460    0.00275    0.00124
C     0.74903    0.45429   -0.08073    0.02843   -0.01619   -0.00291
C    -0.63613    0.39657    0.02524    0.00732   -0.00629   -0.00075
C    -1.33160   -0.81018    0.03762   -0.01021   -0.03230   -0.00031
H    -2.41220   -0.82535    0.12061   -0.00524   -0.42864   -0.01476
N     2.88034   -0.70405   -0.22690   -0.00200   -0.00075   -0.00126
H     3.27654    0.15568   -0.58624    0.00840   -0.00287    0.00682
Cl   -1.53688    1.90871    0.14362   -0.00088    0.00085    0.00011
H    -1.10620   -2.94529   -0.05431   -0.57559    0.30679    0.05783
H     1.35615   -2.89331   -0.23861    0.43591    0.25640   -0.03265
H     1.25492    1.41493   -0.08263    0.13685   -0.07348   -0.01534
H     3.31187   -1.51630   -0.65025    0.00705    0.00116    0.00435
14
Model[24]: PATH=Frequencies;IRIntensity=28.96 km/mol;Frequency=1308.60 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.04740   -0.04752    0.00211
C     0.79692   -1.96333   -0.16754    0.02806    0.00851   -0.00037
C     1.48551   -0.73827   -0.17871    0.14501   -0.01757   -0.01777
C     0.74903    0.45429   -0.08073    0.03703   -0.03147   -0.00357
C    -0.63613    0.39657    0.02524    0.01918    0.09661    0.00213
C    -1.33160   -0.81018    0.03762   -0.02002    0.01406    0.00190
H    -2.41220   -0.82535    0.12061   -0.02237   -0.28825   -0.00710
N     2.88034   -0.70405   -0.22690   -0.07843    0.01026    0.01212
H     3.27654    0.15568   -0.58624   -0.07739   -0.00012    0.00205
Cl   -1.53688    1.90871    0.14362    0.00067   -0.00504   -0.00023
H    -1.10620   -2.94529   -0.05431   -0.00329   -0.07971   -0.00314
H     1.35615   -2.89331   -0.23861   -0.08003   -0.06603    0.00241
H     1.25492    1.41493   -0.08263   -0.46422    0.23945    0.04802
H     3.31187   -1.51630   -0.65025   -0.21363   -0.04218   -0.01714
14
Model[25]: PATH=Frequencies;IRIntensity=9.83 km/mol;Frequency=1349.89 cm^-1
C    -0.58982   -1.98886   -0.06076    0.02518   -0.04501   -0.00330
C     0.79692   -1.96333   -0.16754    0.03541    0.01596   -0.00232
C     1.48551   -0.73827   -0.17871    0.10758    0.07738   -0.00949
C     0.74903    0.45429   -0.08073    0.02802    0.00463   -0.00029
C    -0.63613    0.39657    0.02524   -0.10409   -0.02695    0.00704
C    -1.33160   -0.81018    0.03762    0.01358   -0.00745   -0.00140
H    -2.41220   -0.82535    0.12061    0.00831    0.28249    0.00985
N     2.88034   -0.70405   -0.22690   -0.05271   -0.03020    0.00662
H     3.27654    0.15568   -0.58624   -0.25468    0.04971   -0.02140
Cl   -1.53688    1.90871    0.14362    0.00208   -0.00075   -0.00018
H    -1.10620   -2.94529   -0.05431   -0.37334    0.16732    0.03455
H     1.35615   -2.89331   -0.23861   -0.29835   -0.19007    0.01950
H     1.25492    1.41493   -0.08263    0.26471   -0.11175   -0.03011
H     3.31187   -1.51630   -0.65025    0.05540    0.02718    0.01804
14
Model[26]: PATH=Frequencies;IRIntensity=13.73 km/mol;Frequency=1366.97 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.08051    0.04259    0.00766
C     0.79692   -1.96333   -0.16754    0.10491    0.06030   -0.00522
C     1.48551   -0.73827   -0.17871    0.01787   -0.09182   -0.00503
C     0.74903    0.45429   -0.08073   -0.10117    0.05361    0.00902
C    -0.63613    0.39657    0.02524    0.07200    0.05296   -0.00363
C    -1.33160   -0.81018    0.03762    0.00250   -0.13318   -0.00482
H    -2.41220   -0.82535    0.12061   -0.00364    0.23153    0.00837
N     2.88034   -0.70405   -0.22690   -0.00785    0.01125    0.00129
H     3.27654    0.15568   -0.58624    0.08698   -0.02586    0.02158
Cl   -1.53688    1.90871    0.14362    0.00102    0.00026   -0.00006
H    -1.10620   -2.94529   -0.05431   -0.05405    0.02766    0.00437
H     1.35615   -2.89331   -0.23861   -0.16992   -0.10568    0.01116
H     1.25492    1.41493   -0.08263    0.14276   -0.07412   -0.01522
H     3.31187   -1.51630   -0.65025   -0.11418   -0.03370   -0.02209
14
Model[27]: PATH=Frequencies;IRIntensity=11.66 km/mol;Frequency=1499.00 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.01876   -0.05768   -0.00054
C     0.79692   -1.96333   -0.16754    0.07880    0.00873   -0.00639
C     1.48551   -0.73827   -0.17871   -0.06077    0.11031    0.01011
C     0.74903    0.45429   -0.08073   -0.07556   -0.04265    0.00433
C    -0.63613    0.39657    0.02524    0.12597    0.00652   -0.00960
C    -1.33160   -0.81018    0.03762   -0.04145    0.06783    0.00559
H    -2.41220   -0.82535    0.12061   -0.04124   -0.31557   -0.00793
N     2.88034   -0.70405   -0.22690    0.01935   -0.03555   -0.00427
H     3.27654    0.15568   -0.58624   -0.11470    0.02560   -0.01521
Cl   -1.53688    1.90871    0.14362   -0.00325    0.00063    0.00027
H    -1.10620   -2.94529   -0.05431   -0.05310   -0.05313    0.00227
H     1.35615   -2.89331   -0.23861   -0.28297   -0.21315    0.01826
H     1.25492    1.41493   -0.08263    0.04679   -0.12462   -0.00864
H     3.31187   -1.51630   -0.65025    0.19113    0.04515    0.01966
14
Model[28]: PATH=Frequencies;IRIntensity=72.84 km/mol;Frequency=1534.73 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.12094    0.04855    0.01115
C     0.79692   -1.96333   -0.16754    0.01107   -0.05493   -0.00235
C     1.48551   -0.73827   -0.17871    0.10519    0.02727   -0.00993
C     0.74903    0.45429   -0.08073   -0.06803    0.04626    0.00737
C    -0.63613    0.39657    0.02524   -0.02234   -0.08025   -0.00094
C    -1.33160   -0.81018    0.03762    0.06507    0.05942   -0.00308
H    -2.41220   -0.82535    0.12061    0.08268   -0.20070   -0.01301
N     2.88034   -0.70405   -0.22690   -0.02830   -0.01133    0.00498
H     3.27654    0.15568   -0.58624   -0.10601    0.01888   -0.00740
Cl   -1.53688    1.90871    0.14362    0.00022    0.00261    0.00007
H    -1.10620   -2.94529   -0.05431    0.32744   -0.19573   -0.03228
H     1.35615   -2.89331   -0.23861    0.18428    0.03248   -0.01482
H     1.25492    1.41493   -0.08263    0.28094   -0.13433   -0.02995
H     3.31187   -1.51630   -0.65025   -0.02661   -0.00541   -0.00065
14
Model[29]: PATH=Frequencies;IRIntensity=43.38 km/mol;Frequency=1634.55 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.04971    0.08833    0.00692
C     0.79692   -1.96333   -0.16754   -0.02728   -0.08613   -0.00080
C     1.48551   -0.73827   -0.17871   -0.00264    0.15106    0.00555
C     0.74903    0.45429   -0.08073    0.03548   -0.07749   -0.00543
C    -0.63613    0.39657    0.02524    0.02283    0.07641    0.00084
C    -1.33160   -0.81018    0.03762    0.01101   -0.14011   -0.00568
H    -2.41220   -0.82535    0.12061    0.00693    0.16483    0.00518
N     2.88034   -0.70405   -0.22690   -0.00114   -0.02469   -0.00065
H     3.27654    0.15568   -0.58624   -0.10569    0.02021   -0.01606
Cl   -1.53688    1.90871    0.14362   -0.00078    0.00016    0.00006
H    -1.10620   -2.94529   -0.05431    0.13180   -0.00279   -0.01050
H     1.35615   -2.89331   -0.23861    0.11511   -0.00733   -0.01019
H     1.25492    1.41493   -0.08263   -0.09567   -0.01258    0.00795
H     3.31187   -1.51630   -0.65025    0.11322    0.03164    0.01371
14
Model[30]: PATH=Frequencies;IRIntensity=91.65 km/mol;Frequency=1663.33 cm^-1
C    -0.58982   -1.98886   -0.06076    0.11225   -0.02086   -0.00928
C     0.79692   -1.96333   -0.16754   -0.12832   -0.04131    0.00884
C     1.48551   -0.73827   -0.17871    0.09386    0.00814   -0.01272
C     0.74903    0.45429   -0.08073   -0.11685    0.02857    0.01036
C    -0.63613    0.39657    0.02524    0.10040    0.03332   -0.00647
C    -1.33160   -0.81018    0.03762   -0.05098   -0.01590    0.00328
H    -2.41220   -0.82535    0.12061   -0.05723    0.02439    0.00582
N     2.88034   -0.70405   -0.22690    0.00897   -0.00015   -0.00229
H     3.27654    0.15568   -0.58624   -0.17442    0.10595    0.05891
Cl   -1.53688    1.90871    0.14362   -0.00071   -0.00089    0.00002
H    -1.10620   -2.94529   -0.05431   -0.09087    0.09485    0.01009
H     1.35615   -2.89331   -0.23861    0.13797    0.11899   -0.00803
H     1.25492    1.41493   -0.08263    0.12535   -0.09985   -0.01498
H     3.31187   -1.51630   -0.65025   -0.16421   -0.11565    0.05072
14
Model[31]: PATH=Frequencies;IRIntensity=121.75 km/mol;Frequency=1696.13 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.02810    0.00826    0.00260
C     0.79692   -1.96333   -0.16754    0.03641    0.01025   -0.00145
C     1.48551   -0.73827   -0.17871   -0.05500   -0.00070   -0.00936
C     0.74903    0.45429   -0.08073    0.03438   -0.00874   -0.00200
C    -0.63613    0.39657    0.02524   -0.02424   -0.01002    0.00169
C    -1.33160   -0.81018    0.03762    0.01164    0.00270   -0.00083
H    -2.41220   -0.82535    0.12061    0.01347   -0.00441   -0.00017
N     2.88034   -0.70405   -0.22690    0.08628    0.00264   -0.02549
H     3.27654    0.15568   -0.58624   -0.45741    0.35011    0.24916
Cl   -1.53688    1.90871    0.14362    0.00013    0.00033   -0.00002
H    -1.10620   -2.94529   -0.05431    0.02757   -0.02310   -0.00433
H     1.35615   -2.89331   -0.23861   -0.02559   -0.03147   -0.00054
H     1.25492    1.41493   -0.08263   -0.02490    0.02667    0.00107
H     3.31187   -1.51630   -0.65025   -0.43992   -0.38659    0.22122
14
Model[32]: PATH=Frequencies;IRIntensity=11.10 km/mol;Frequency=3179.33 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.01787   -0.03715    0.00007
C     0.79692   -1.96333   -0.16754   -0.03488    0.06071    0.00454
C     1.48551   -0.73827   -0.17871   -0.00226   -0.00160    0.00017
C     0.74903    0.45429   -0.08073    0.00038   -0.00019   -0.00003
C    -0.63613    0.39657    0.02524    0.00039   -0.00005   -0.00003
C    -1.33160   -0.81018    0.03762    0.00516    0.00067   -0.00038
H    -2.41220   -0.82535    0.12061   -0.06879   -0.00187    0.00526
N     2.88034   -0.70405   -0.22690    0.00017    0.00010   -0.00007
H     3.27654    0.15568   -0.58624    0.00165   -0.00178    0.00016
Cl   -1.53688    1.90871    0.14362   -0.00001    0.00000    0.00000
H    -1.10620   -2.94529   -0.05431    0.23129    0.43365   -0.00265
H     1.35615   -2.89331   -0.23861    0.41537   -0.70094   -0.05275
H     1.25492    1.41493   -0.08263   -0.00059    0.00035    0.00002
H     3.31187   -1.51630   -0.65025    0.00338    0.00256   -0.00075
14
Model[33]: PATH=Frequencies;IRIntensity=21.28 km/mol;Frequency=3197.87 cm^-1
C    -0.58982   -1.98886   -0.06076    0.03487    0.06046   -0.00059
C     0.79692   -1.96333   -0.16754   -0.02445    0.03669    0.00301
C     1.48551   -0.73827   -0.17871   -0.00153   -0.00188    0.00006
C     0.74903    0.45429   -0.08073    0.00367    0.00578   -0.00006
C    -0.63613    0.39657    0.02524   -0.00045    0.00027    0.00005
C    -1.33160   -0.81018    0.03762   -0.01486   -0.00272    0.00105
H    -2.41220   -0.82535    0.12061    0.18794    0.00643   -0.01432
N     2.88034   -0.70405   -0.22690    0.00025    0.00022    0.00005
H     3.27654    0.15568   -0.58624    0.00131   -0.00036   -0.00031
Cl   -1.53688    1.90871    0.14362    0.00002   -0.00001    0.00000
H    -1.10620   -2.94529   -0.05431   -0.37774   -0.69503    0.00491
H     1.35615   -2.89331   -0.23861    0.25241   -0.41863   -0.03186
H     1.25492    1.41493   -0.08263   -0.03728   -0.06987    0.00012
H     3.31187   -1.51630   -0.65025    0.00195    0.00067   -0.00110
14
Model[34]: PATH=Frequencies;IRIntensity=4.09 km/mol;Frequency=3207.31 cm^-1
C    -0.58982   -1.98886   -0.06076   -0.00299   -0.00474    0.00007
C     0.79692   -1.96333   -0.16754    0.00156   -0.00335   -0.00023
C     1.48551   -0.73827   -0.17871    0.00272   -0.00216   -0.00034
C     0.74903    0.45429   -0.08073    0.03916    0.07312   -0.00024
C    -0.63613    0.39657    0.02524   -0.00355    0.00106    0.00033
C    -1.33160   -0.81018    0.03762    0.00266   -0.00053   -0.00022
H    -2.41220   -0.82535    0.12061   -0.03271   -0.00015    0.00252
N     2.88034   -0.70405   -0.22690   -0.00025    0.00014    0.00007
H     3.27654    0.15568   -0.58624   -0.00373    0.00245    0.00097
Cl   -1.53688    1.90871    0.14362    0.00009   -0.00015   -0.00001
H    -1.10620   -2.94529   -0.05431    0.02981    0.05463   -0.00038
H     1.35615   -2.89331   -0.23861   -0.01996    0.03445    0.00261
H     1.25492    1.41493   -0.08263   -0.44202   -0.84108    0.00135
H     3.31187   -1.51630   -0.65025   -0.00205   -0.00196   -0.00014
14
Model[35]: PATH=Frequencies;IRIntensity=2.98 km/mol;Frequency=3232.16 cm^-1
C    -0.58982   -1.98886   -0.06076    0.00671    0.01775    0.00010
C     0.79692   -1.96333   -0.16754   -0.00308    0.00286    0.00033
C     1.48551   -0.73827   -0.17871   -0.00015   -0.00022    0.00003
C     0.74903    0.45429   -0.08073   -0.00133   -0.00116    0.00006
C    -0.63613    0.39657    0.02524   -0.00077   -0.00375   -0.00007
C    -1.33160   -0.81018    0.03762    0.08196    0.00133   -0.00629
H    -2.41220   -0.82535    0.12061   -0.92830   -0.01513    0.07116
N     2.88034   -0.70405   -0.22690   -0.00003    0.00004   -0.00009
H     3.27654    0.15568   -0.58624   -0.00008   -0.00062    0.00048
Cl   -1.53688    1.90871    0.14362   -0.00008    0.00017    0.00001
H    -1.10620   -2.94529   -0.05431   -0.09014   -0.17322    0.00090
H     1.35615   -2.89331   -0.23861    0.02163   -0.03341   -0.00267
H     1.25492    1.41493   -0.08263    0.00840    0.01502   -0.00007
H     3.31187   -1.51630   -0.65025   -0.00025    0.00059    0.00052
14
Model[36]: PATH=Frequencies;IRIntensity=15.72 km/mol;Frequency=3551.82 cm^-1
C    -0.58982   -1.98886   -0.06076    0.00021    0.00012    0.00019
C     0.79692   -1.96333   -0.16754   -0.00056   -0.00039    0.00005
C     1.48551   -0.73827   -0.17871   -0.00150    0.00002   -0.00145
C     0.74903    0.45429   -0.08073   -0.00054    0.00037    0.00006
C    -0.63613    0.39657    0.02524    0.00019   -0.00010    0.00019
C    -1.33160   -0.81018    0.03762   -0.00025    0.00001    0.00001
H    -2.41220   -0.82535    0.12061    0.00096    0.00004   -0.00069
N     2.88034   -0.70405   -0.22690    0.04216    0.00228   -0.03399
H     3.27654    0.15568   -0.58624   -0.26700   -0.59665    0.22189
Cl   -1.53688    1.90871    0.14362    0.00000    0.00000    0.00000
H    -1.10620   -2.94529   -0.05431    0.00002   -0.00059   -0.00018
H     1.35615   -2.89331   -0.23861    0.00035    0.00119   -0.00159
H     1.25492    1.41493   -0.08263    0.00019   -0.00130   -0.00167
H     3.31187   -1.51630   -0.65025   -0.29114    0.56514    0.26586
14
Model[37]: PATH=Frequencies;IRIntensity=10.56 km/mol;Frequency=3650.73 cm^-1
C    -0.58982   -1.98886   -0.06076    0.00011   -0.00004   -0.00001
C     0.79692   -1.96333   -0.16754   -0.00005    0.00039    0.00012
C     1.48551   -0.73827   -0.17871    0.00004   -0.00113   -0.00004
C     0.74903    0.45429   -0.08073    0.00000    0.00038   -0.00009
C    -0.63613    0.39657    0.02524   -0.00009   -0.00004    0.00000
C    -1.33160   -0.81018    0.03762   -0.00001    0.00008    0.00000
H    -2.41220   -0.82535    0.12061    0.00005    0.00008    0.00005
N     2.88034   -0.70405   -0.22690    0.00172   -0.07956   -0.00307
H     3.27654    0.15568   -0.58624    0.26487    0.56963   -0.23781
Cl   -1.53688    1.90871    0.14362    0.00000    0.00000    0.00000
H    -1.10620   -2.94529   -0.05431   -0.00018   -0.00002    0.00004
H     1.35615   -2.89331   -0.23861    0.00129    0.00044   -0.00073
H     1.25492    1.41493   -0.08263   -0.00116    0.00041    0.00069
H     3.31187   -1.51630   -0.65025   -0.28894    0.53911    0.28068
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
<PeakData id="1" title="asymmetric stretch of NH2 group (~3457 cm-1)" peakShape="broad" model="3ClA.37" xMax="3477" xMin="3437"  yMax="1" yMin="0" />
<PeakData id="2" title="symmetric stretch of NH2 group (~3372 cm-1)" peakShape="broad" model="3ClA.36" xMax="3392" xMin="3352"  yMax="1" yMin="0" />
<PeakData id="3" title="Ar C-H asymmetric stretch(~2924 cm-1)" peakShape="broad" model="3ClA.35" xMax="3239" xMin="3199"  yMax="1" yMin="0" />
<PeakData id="4" title="Ar C-H symmetric stretch (~2854 cm-1)" peakShape="broad" model="3ClA.33" xMax="3080" xMin="3040"  yMax="1" yMin="0" />
</Peaks>
##RESOLUTION=   0.500000
##CAS REGISTRY NO= 108-42-9
##MOLFORM=C 6 H 6 N 1 Cl 1
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 3.8995004E-3
##YFACTOR= 9.80051236E-7
##FIRSTX= 500.0001
##FIRSTY= 0.01790076
##LASTX= 4399.50050258
##NPOINTS= 7800
##XYDATA= (X++(Y..Y))
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1128222I42786  $$checkpoint
##END=
##TITLE= 3-chloroaniline
##JCAMP-DX= 5.01
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= Dept of Chemistry, UWI, Jamaica
##OWNER= Public Domain
##BLOCK ID=4
##LONGDATE= 2012/02/13 13:57:22.0008 -0500 $$ export date from JSpecView
##.OBSERVEFREQUENCY= 125.773
##.ACQUISITIONMODE= SIMULTANEOUS
##.OBSERVENUCLEUS= ^13C
##.ZEROFILL= 0
##.ACQUISITIONTIME= 1.042
##SPECTROMETERDATASYSTEM= Bruker Avance
##$MODELS=
<Models>
<ModelData id="mchloroaniline" type="MOL">
3-chloroaniline
RLDSViewer          3D                             0

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.5898   -1.9889   -0.0608 C   0  0  0  0  0  0  0  0  0  1
    0.7969   -1.9633   -0.1675 C   0  0  0  0  0  0  0  0  0  2
    1.4855   -0.7383   -0.1787 C   0  0  0  0  0  0  0  0  0  3
    0.7490    0.4543   -0.0807 C   0  0  0  0  0  0  0  0  0  4
   -0.6361    0.3966    0.0252 C   0  0  0  0  0  0  0  0  0  5
   -1.3316   -0.8102    0.0376 C   0  0  0  0  0  0  0  0  0  6
   -2.4122   -0.8253    0.1206 H   0  0  0  0  0  0  0  0  0  7
    2.8803   -0.7041   -0.2269 N   0  0  0  0  0  0  0  0  0  8
    3.2765    0.1557   -0.5862 H   0  0  0  0  0  0  0  0  0  9
   -1.5369    1.9087    0.1436 Cl  0  0  0  0  0  0  0  0  0 10
   -1.1062   -2.9453   -0.0543 H   0  0  0  0  0  0  0  0  0 11
    1.3562   -2.8933   -0.2386 H   0  0  0  0  0  0  0  0  0 12
    1.2549    1.4149   -0.0826 H   0  0  0  0  0  0  0  0  0 13
    3.3119   -1.5163   -0.6503 H   0  0  0  0  0  0  0  0  0 14
  1  2  4  0  0  0
  1 11  1  0  0  0
  1  6  4  0  0  0
  2  3  4  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  4  0  0  0
  4 13  1  0  0  0
  4  5  4  0  0  0
  5 10  1  0  0  0
  5  6  4  0  0  0
  6  7  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="13CNMR" xUnits="ppm" yUnits="arbitrary units" >
<PeakData id="1" title="amine-C1 ~148" peakShape="singlet" model="mchloroaniline" atoms="3" xMax="149" xMin="147"  yMax="10000" yMin="0" />
<PeakData id="2" title="C2 ~115" peakShape="multiplet" model="mchloroaniline"  atoms="4" xMax="116" xMin="114"  yMax="10000" yMin="0" />
<PeakData id="3" title="chloro-C3 ~135" peakShape="multiplet" model="mchloroaniline" atoms="5" xMax="136" xMin="134"  yMax="10000" yMin="0" />
<PeakData id="4" title="C4 ~118" peakShape="multiplet" model="mchloroaniline" atoms="6" xMax="119" xMin="117"  yMax="10000" yMin="0" />
<PeakData id="5" title="C5 ~130" peakShape="multiplet" model="mchloroaniline" atoms="1" xMax="131" xMin="129"  yMax="10000" yMin="0" />
<PeakData id="6" title="C6 ~113" peakShape="multiplet" model="mchloroaniline" atoms="2" xMax="114" xMin="112"  yMax="10000" yMin="0" />
</Peaks>
##SOLVENTNAME= CHLOROFORM-D
##.OBSERVE FREQUENCY= 125.773
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 2.56003952E-2
##YFACTOR= 0.063493146
##FIRSTX= -261.16300318
##FIRSTY= 26.804494335938
##LASTX= 25339.23219523
##NPOINTS= 26682
##XYDATA= (X++(Y..Y))
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##END=
##TITLE= 2-chloroaniline
##JCAMP-DX= 5.01  $$ export date from JSpecView
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=5
##ORIGIN= Chem. Dep't, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2006/11/28 14:43:26 -0500
##SPECTROMETERDATASYSTEM= PERKIN-ELMER 1000 FT-IR
##$MODELS=
<Models>
<ModelData id="ochloroaniline" type="MOL">
2-chloroaniline
RLDSViewer          3D                             0

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.6416   -1.9932   -0.0586 C   0  0  0  0  0  0  0  0  0  1
    0.7439   -1.9593   -0.1677 C   0  0  0  0  0  0  0  0  0  2
    1.4481   -0.7407   -0.1790 C   0  0  0  0  0  0  0  0  0  3
    0.6843    0.4371   -0.0792 C   0  0  0  0  0  0  0  0  0  4
   -0.7023    0.4102    0.0311 C   0  0  0  0  0  0  0  0  0  5
   -1.3757   -0.8099    0.0431 C   0  0  0  0  0  0  0  0  0  6
   -2.4578   -0.8322    0.1281 H   0  0  0  0  0  0  0  0  0  7
    2.8361   -0.7183   -0.2281 N   0  0  0  0  0  0  0  0  0  8
    3.2452    0.1506   -0.5471 H   0  0  0  0  0  0  0  0  0  9
   -1.2443    1.3476    0.1036 H   0  0  0  0  0  0  0  0  0 10
   -1.1508   -2.9532   -0.0529 H   0  0  0  0  0  0  0  0  0 11
    1.3084   -2.8866   -0.2389 H   0  0  0  0  0  0  0  0  0 12
    1.5098    2.0006   -0.1027 Cl  0  0  0  0  0  0  0  0  0 13
    3.2619   -1.5308   -0.6546 H   0  0  0  0  0  0  0  0  0 14
  1  2  4  0  0  0
  1 11  1  0  0  0
  1  6  4  0  0  0
  2  3  4  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  4  0  0  0
  4 13  1  0  0  0
  4  5  4  0  0  0
  5 10  1  0  0  0
  5  6  4  0  0  0
  6  7  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
M  END
</ModelData>
<ModelData id="2ClA" type="XYZVIB" vibrationScale="0.1" baseModel="ochloroaniline">
14
Model[1]: Jmol 12.1.39_dev  2011-02-16 09:29
C    -0.64156   -1.99324   -0.05861
C     0.74393   -1.95935   -0.16773
C     1.44807   -0.74074   -0.17897
C     0.68427    0.43709   -0.07923
C    -0.70229    0.41022    0.03112
C    -1.37567   -0.80994    0.04307
H    -2.45781   -0.83221    0.12807
N     2.83614   -0.71832   -0.22810
H     3.24524    0.15063   -0.54706
H    -1.24434    1.34760    0.10362
H    -1.15080   -2.95323   -0.05295
H     1.30844   -2.88663   -0.23887
Cl    1.50982    2.00061   -0.10268
H     3.26189   -1.53076   -0.65464
14
Model[2]: PATH=Frequencies;IRIntensity=0.84 km/mol;Frequency=156.41 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.00768    0.00398   -0.09761
C     0.74393   -1.95935   -0.16773   -0.00784    0.00351   -0.09950
C     1.44807   -0.74074   -0.17897    0.00302   -0.00161    0.02634
C     0.68427    0.43709   -0.07923    0.00562   -0.00234    0.05670
C    -0.70229    0.41022    0.03112    0.01061   -0.00372    0.11846
C    -1.37567   -0.80994    0.04307    0.00513   -0.00127    0.05565
H    -2.45781   -0.83221    0.12807    0.00823   -0.00209    0.09475
N     2.83614   -0.71832   -0.22810    0.00615   -0.01004    0.11044
H     3.24524    0.15063   -0.54706    0.03264    0.00873    0.19474
H    -1.24434    1.34760    0.10362    0.01595   -0.00571    0.18404
H    -1.15080   -2.95323   -0.05295   -0.01607    0.00785   -0.19747
H     1.30844   -2.88663   -0.23887   -0.01567    0.00533   -0.18595
Cl    1.50982    2.00061   -0.10268   -0.00701    0.00363   -0.06974
H     3.26189   -1.53076   -0.65464    0.02731    0.01651    0.08037
14
Model[3]: PATH=Frequencies;IRIntensity=5.13 km/mol;Frequency=255.34 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00929   -0.01046    0.04582
C     0.74393   -1.95935   -0.16773    0.00041    0.01035   -0.08230
C     1.44807   -0.74074   -0.17897   -0.02870    0.02373   -0.06986
C     0.68427    0.43709   -0.07923   -0.04615    0.01112   -0.10153
C    -0.70229    0.41022    0.03112   -0.04040   -0.00047   -0.04481
C    -1.37567   -0.80994    0.04307   -0.00657   -0.02293    0.08043
H    -2.45781   -0.83221    0.12807    0.00220   -0.04789    0.18647
N     2.83614   -0.71832   -0.22810   -0.02912    0.09443    0.07299
H     3.24524    0.15063   -0.54706   -0.02936    0.06302   -0.00991
H    -1.24434    1.34760    0.10362   -0.05649   -0.01020   -0.03654
H    -1.15080   -2.95323   -0.05295    0.02739   -0.01971    0.11615
H     1.30844   -2.88663   -0.23887    0.01178    0.01895   -0.10396
Cl    1.50982    2.00061   -0.10268    0.04913   -0.04293    0.01716
H     3.26189   -1.53076   -0.65464    0.07946    0.03841    0.28922
14
Model[4]: PATH=Frequencies;IRIntensity=3.28 km/mol;Frequency=262.41 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00471   -0.00983   -0.04159
C     0.74393   -1.95935   -0.16773    0.01367    0.00911    0.05899
C     1.44807   -0.74074   -0.17897   -0.02665    0.02772    0.06085
C     0.68427    0.43709   -0.07923   -0.04464    0.00698    0.09018
C    -0.70229    0.41022    0.03112   -0.04786   -0.00366    0.04683
C    -1.37567   -0.80994    0.04307   -0.02331   -0.02412   -0.06017
H    -2.45781   -0.83221    0.12807   -0.02949   -0.05063   -0.14417
N     2.83614   -0.71832   -0.22810   -0.03494    0.11775   -0.04758
H     3.24524    0.15063   -0.54706   -0.12370    0.15272   -0.06345
H    -1.24434    1.34760    0.10362   -0.07007   -0.01623    0.04668
H    -1.15080   -2.95323   -0.05295    0.01670   -0.01663   -0.10692
H     1.30844   -2.88663   -0.23887    0.03395    0.02185    0.05961
Cl    1.50982    2.00061   -0.10268    0.06196   -0.05641   -0.02531
H     3.26189   -1.53076   -0.65464   -0.01444    0.15620   -0.09899
14
Model[5]: PATH=Frequencies;IRIntensity=21.55 km/mol;Frequency=330.51 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00188   -0.00304    0.02113
C     0.74393   -1.95935   -0.16773   -0.00155   -0.00204   -0.00204
C     1.44807   -0.74074   -0.17897   -0.00682    0.00180   -0.01931
C     0.68427    0.43709   -0.07923   -0.01066   -0.00134   -0.03966
C    -0.70229    0.41022    0.03112   -0.01172    0.00112   -0.02248
C    -1.37567   -0.80994    0.04307   -0.00252   -0.00247    0.01709
H    -2.45781   -0.83221    0.12807   -0.00004   -0.00805    0.04819
N     2.83614   -0.71832   -0.22810   -0.00145   -0.01860    0.01861
H     3.24524    0.15063   -0.54706    0.00600    0.20940    0.64959
H    -1.24434    1.34760    0.10362   -0.01514   -0.00014   -0.03185
H    -1.15080   -2.95323   -0.05295    0.00563   -0.00477    0.07205
H     1.30844   -2.88663   -0.23887    0.01061    0.00155    0.06275
Cl    1.50982    2.00061   -0.10268    0.01170   -0.00482    0.00245
H     3.26189   -1.53076   -0.65464   -0.01898    0.29876   -0.60530
14
Model[6]: PATH=Frequencies;IRIntensity=2.70 km/mol;Frequency=375.67 cm^-1
C    -0.64156   -1.99324   -0.05861    0.01180   -0.08480   -0.00386
C     0.74393   -1.95935   -0.16773   -0.00312   -0.00036    0.00059
C     1.44807   -0.74074   -0.17897   -0.05562    0.03245    0.00580
C     0.68427    0.43709   -0.07923   -0.03049    0.05669    0.00462
C    -0.70229    0.41022    0.03112   -0.04290   -0.04494    0.00276
C    -1.37567   -0.80994    0.04307    0.00359   -0.08925   -0.00328
H    -2.45781   -0.83221    0.12807    0.00350   -0.10799   -0.00387
N     2.83614   -0.71832   -0.22810   -0.06348   -0.07317    0.00042
H     3.24524    0.15063   -0.54706    0.02738   -0.11245    0.01289
H    -1.24434    1.34760    0.10362   -0.12125   -0.08971    0.00810
H    -1.15080   -2.95323   -0.05295    0.04270   -0.10113   -0.00644
H     1.30844   -2.88663   -0.23887    0.06776    0.04226    0.00270
Cl    1.50982    2.00061   -0.10268    0.06897    0.08796   -0.00299
H     3.26189   -1.53076   -0.65464   -0.14118   -0.11595    0.00566
14
Model[7]: PATH=Frequencies;IRIntensity=10.50 km/mol;Frequency=447.28 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00838   -0.00098    0.07456
C     0.74393   -1.95935   -0.16773   -0.00689    0.01093   -0.11543
C     1.44807   -0.74074   -0.17897    0.00612    0.00282    0.07672
C     0.68427    0.43709   -0.07923    0.00885   -0.00225    0.15035
C    -0.70229    0.41022    0.03112   -0.01281    0.00436   -0.11322
C    -1.37567   -0.80994    0.04307    0.00084   -0.00224    0.02632
H    -2.45781   -0.83221    0.12807   -0.00182   -0.00446   -0.00805
N     2.83614   -0.71832   -0.22810    0.00737   -0.00578   -0.00872
H     3.24524    0.15063   -0.54706   -0.02730   -0.00251   -0.05029
H    -1.24434    1.34760    0.10362   -0.03213    0.01080   -0.34075
H    -1.15080   -2.95323   -0.05295    0.01475   -0.00412    0.10321
H     1.30844   -2.88663   -0.23887   -0.02217    0.01780   -0.32879
Cl    1.50982    2.00061   -0.10268   -0.00088   -0.00282   -0.00952
H     3.26189   -1.53076   -0.65464   -0.05640    0.01003   -0.10603
14
Model[8]: PATH=Frequencies;IRIntensity=1.93 km/mol;Frequency=470.98 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.07107   -0.04819    0.01016
C     0.74393   -1.95935   -0.16773   -0.05449   -0.10833   -0.00383
C     1.44807   -0.74074   -0.17897   -0.01159   -0.09802    0.00127
C     0.68427    0.43709   -0.07923    0.05372   -0.04556    0.00852
C    -0.70229    0.41022    0.03112    0.06939   -0.02480   -0.00975
C    -1.37567   -0.80994    0.04307    0.01055    0.00196   -0.00342
H    -2.45781   -0.83221    0.12807    0.00827    0.08253   -0.01040
N     2.83614   -0.71832   -0.22810   -0.02850    0.09514   -0.00639
H     3.24524    0.15063   -0.54706   -0.18125    0.17799    0.02706
H    -1.24434    1.34760    0.10362    0.08809   -0.01363   -0.02435
H    -1.15080   -2.95323   -0.05295   -0.13333   -0.01602    0.01476
H     1.30844   -2.88663   -0.23887   -0.09055   -0.12862   -0.02745
Cl    1.50982    2.00061   -0.10268    0.01626    0.06512   -0.00029
H     3.26189   -1.53076   -0.65464    0.18202    0.16140    0.08382
14
Model[9]: PATH=Frequencies;IRIntensity=79.54 km/mol;Frequency=542.76 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.02456   -0.00335   -0.10132
C     0.74393   -1.95935   -0.16773   -0.00795    0.00192    0.04608
C     1.44807   -0.74074   -0.17897    0.01144   -0.00706    0.11632
C     0.68427    0.43709   -0.07923   -0.00437   -0.00279   -0.08482
C    -0.70229    0.41022    0.03112   -0.00720   -0.00836   -0.06545
C    -1.37567   -0.80994    0.04307   -0.00359   -0.01046    0.11671
H    -2.45781   -0.83221    0.12807    0.00359   -0.00375    0.21363
N     2.83614   -0.71832   -0.22810    0.04099    0.00827    0.00982
H     3.24524    0.15063   -0.54706   -0.14234   -0.01052   -0.30347
H    -1.24434    1.34760    0.10362   -0.01002   -0.00662   -0.10968
H    -1.15080   -2.95323   -0.05295   -0.03358    0.00041   -0.27715
H     1.30844   -2.88663   -0.23887   -0.02036    0.00063   -0.04099
Cl    1.50982    2.00061   -0.10268    0.00558    0.00606    0.00920
H     3.26189   -1.53076   -0.65464   -0.12899    0.05317   -0.26557
14
Model[10]: PATH=Frequencies;IRIntensity=13.64 km/mol;Frequency=566.08 cm^-1
C    -0.64156   -1.99324   -0.05861    0.07345   -0.00200   -0.03022
C     0.74393   -1.95935   -0.16773    0.05200   -0.07373    0.00726
C     1.44807   -0.74074   -0.17897   -0.07696   -0.01671    0.03716
C     0.68427    0.43709   -0.07923   -0.00227    0.03349   -0.00789
C    -0.70229    0.41022    0.03112    0.03003    0.08783   -0.01921
C    -1.37567   -0.80994    0.04307    0.13827    0.04196    0.02061
H    -2.45781   -0.83221    0.12807    0.14102    0.00587    0.03478
N     2.83614   -0.71832   -0.22810   -0.13070   -0.01261   -0.01829
H     3.24524    0.15063   -0.54706   -0.07163   -0.00483    0.09649
H    -1.24434    1.34760    0.10362   -0.00590    0.06783   -0.04282
H    -1.15080   -2.95323   -0.05295   -0.02426    0.05057   -0.06967
H     1.30844   -2.88663   -0.23887    0.10386   -0.03835   -0.02427
Cl    1.50982    2.00061   -0.10268   -0.02280   -0.02070    0.00279
H     3.26189   -1.53076   -0.65464   -0.09021   -0.03125    0.07095
14
Model[11]: PATH=Frequencies;IRIntensity=240.77 km/mol;Frequency=597.92 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00836   -0.02145    0.04710
C     0.74393   -1.95935   -0.16773   -0.00075   -0.02476   -0.04153
C     1.44807   -0.74074   -0.17897   -0.04516   -0.00677   -0.04823
C     0.68427    0.43709   -0.07923    0.00051    0.01126   -0.00545
C    -0.70229    0.41022    0.03112    0.01221    0.02692    0.04356
C    -1.37567   -0.80994    0.04307    0.04317    0.01111   -0.06579
H    -2.45781   -0.83221    0.12807    0.04223    0.01305   -0.07254
N     2.83614   -0.71832   -0.22810    0.02603    0.00281    0.10937
H     3.24524    0.15063   -0.54706   -0.26247   -0.05242   -0.47551
H    -1.24434    1.34760    0.10362   -0.00379    0.01110    0.11965
H    -1.15080   -2.95323   -0.05295   -0.02300   -0.00349    0.16593
H     1.30844   -2.88663   -0.23887    0.03192   -0.01145    0.04627
Cl    1.50982    2.00061   -0.10268   -0.00330   -0.00165   -0.00161
H     3.26189   -1.53076   -0.65464   -0.25025    0.10538   -0.41021
14
Model[12]: PATH=Frequencies;IRIntensity=21.42 km/mol;Frequency=689.49 cm^-1
C    -0.64156   -1.99324   -0.05861    0.06103    0.07227    0.00073
C     0.74393   -1.95935   -0.16773    0.07124   -0.10646   -0.01061
C     1.44807   -0.74074   -0.17897    0.02369   -0.07625   -0.00140
C     0.68427    0.43709   -0.07923   -0.08805   -0.06928    0.00190
C    -0.70229    0.41022    0.03112   -0.12541    0.07274    0.01428
C    -1.37567   -0.80994    0.04307   -0.04611    0.02613    0.00163
H    -2.45781   -0.83221    0.12807   -0.04415   -0.13922   -0.00468
N     2.83614   -0.71832   -0.22810    0.04512   -0.01819   -0.00267
H     3.24524    0.15063   -0.54706   -0.00354   -0.00437   -0.03128
H    -1.24434    1.34760    0.10362   -0.08691    0.09626    0.01659
H    -1.15080   -2.95323   -0.05295    0.00895    0.09900    0.00305
H     1.30844   -2.88663   -0.23887   -0.01225   -0.15680   -0.02193
Cl    1.50982    2.00061   -0.10268    0.01919    0.03825   -0.00024
H     3.26189   -1.53076   -0.65464    0.07868   -0.00675    0.00601
14
Model[13]: PATH=Frequencies;IRIntensity=2.62 km/mol;Frequency=730.79 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.01010   -0.00101   -0.09476
C     0.74393   -1.95935   -0.16773    0.00292   -0.00833    0.04494
C     1.44807   -0.74074   -0.17897   -0.01605    0.00307   -0.15077
C     0.68427    0.43709   -0.07923    0.00720   -0.00345    0.13650
C    -0.70229    0.41022    0.03112   -0.01001    0.00920   -0.06803
C    -1.37567   -0.80994    0.04307    0.01051   -0.00164    0.07452
H    -2.45781   -0.83221    0.12807    0.01801   -0.00714    0.17126
N     2.83614   -0.71832   -0.22810    0.01083    0.00108    0.02878
H     3.24524    0.15063   -0.54706    0.00006   -0.01914   -0.05298
H    -1.24434    1.34760    0.10362   -0.02110    0.00946   -0.15401
H    -1.15080   -2.95323   -0.05295   -0.00816   -0.00126    0.04595
H     1.30844   -2.88663   -0.23887    0.03532   -0.01596    0.40392
Cl    1.50982    2.00061   -0.10268    0.00010    0.00088   -0.00346
H     3.26189   -1.53076   -0.65464    0.00680    0.01398   -0.00823
14
Model[14]: PATH=Frequencies;IRIntensity=68.60 km/mol;Frequency=759.62 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.00143    0.00673   -0.04249
C     0.74393   -1.95935   -0.16773   -0.00164    0.00275   -0.04776
C     1.44807   -0.74074   -0.17897    0.01019   -0.00397    0.08593
C     0.68427    0.43709   -0.07923    0.00279   -0.00397    0.01139
C    -0.70229    0.41022    0.03112   -0.00071   -0.00343   -0.04174
C    -1.37567   -0.80994    0.04307   -0.01137    0.00265   -0.07398
H    -2.45781   -0.83221    0.12807    0.04254   -0.02169    0.60392
N     2.83614   -0.71832   -0.22810   -0.00794    0.00244   -0.02301
H     3.24524    0.15063   -0.54706    0.00068    0.00646    0.00841
H    -1.24434    1.34760    0.10362    0.03774   -0.01270    0.36522
H    -1.15080   -2.95323   -0.05295    0.04289   -0.01394    0.44476
H     1.30844   -2.88663   -0.23887    0.01624   -0.00747    0.22805
Cl    1.50982    2.00061   -0.10268   -0.00002    0.00072   -0.00196
H     3.26189   -1.53076   -0.65464   -0.00303   -0.01849    0.03106
14
Model[15]: PATH=Frequencies;IRIntensity=1.87 km/mol;Frequency=848.57 cm^-1
C    -0.64156   -1.99324   -0.05861    0.05366    0.09013   -0.01994
C     0.74393   -1.95935   -0.16773    0.02975    0.03088   -0.07909
C     1.44807   -0.74074   -0.17897   -0.00192   -0.01735    0.04090
C     0.68427    0.43709   -0.07923    0.02365   -0.05608   -0.02897
C    -0.70229    0.41022    0.03112    0.04601   -0.07579    0.04178
C    -1.37567   -0.80994    0.04307   -0.06347   -0.00166    0.03734
H    -2.45781   -0.83221    0.12807   -0.08186   -0.01491   -0.22219
N     2.83614   -0.71832   -0.22810   -0.08473   -0.00084    0.00381
H     3.24524    0.15063   -0.54706   -0.13542    0.00215   -0.05017
H    -1.24434    1.34760    0.10362    0.11585   -0.01303   -0.27360
H    -1.15080   -2.95323   -0.05295    0.14716    0.04321    0.13705
H     1.30844   -2.88663   -0.23887    0.03565   -0.00084    0.42296
Cl    1.50982    2.00061   -0.10268    0.00452    0.01012    0.00117
H     3.26189   -1.53076   -0.65464   -0.10479   -0.00027   -0.01266
14
Model[16]: PATH=Frequencies;IRIntensity=6.26 km/mol;Frequency=857.68 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.05602   -0.08293   -0.01980
C     0.74393   -1.95935   -0.16773   -0.03778   -0.02771   -0.08189
C     1.44807   -0.74074   -0.17897    0.01500    0.01222    0.06310
C     0.68427    0.43709   -0.07923   -0.02638    0.05249   -0.02913
C    -0.70229    0.41022    0.03112   -0.03560    0.06767    0.05740
C    -1.37567   -0.80994    0.04307    0.05957    0.00037    0.02333
H    -2.45781   -0.83221    0.12807    0.03860    0.03280   -0.21316
N     2.83614   -0.71832   -0.22810    0.07696    0.00699   -0.03089
H     3.24524    0.15063   -0.54706    0.13694   -0.00078    0.03259
H    -1.24434    1.34760    0.10362   -0.14584    0.03065   -0.26107
H    -1.15080   -2.95323   -0.05295   -0.11816   -0.05075    0.18634
H     1.30844   -2.88663   -0.23887    0.03484   -0.02556    0.42290
Cl    1.50982    2.00061   -0.10268   -0.00393   -0.00913    0.00145
H     3.26189   -1.53076   -0.65464    0.08777   -0.02996    0.05644
14
Model[17]: PATH=Frequencies;IRIntensity=2.88 km/mol;Frequency=947.26 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.00240    0.00439   -0.05651
C     0.74393   -1.95935   -0.16773    0.00435    0.00028    0.06234
C     1.44807   -0.74074   -0.17897   -0.00296    0.00022   -0.02039
C     0.68427    0.43709   -0.07923   -0.00141   -0.00023   -0.02068
C    -0.70229    0.41022    0.03112    0.00939   -0.00488    0.10647
C    -1.37567   -0.80994    0.04307   -0.00411    0.00110   -0.05717
H    -2.45781   -0.83221    0.12807    0.02655   -0.01536    0.32733
N     2.83614   -0.71832   -0.22810   -0.00130   -0.00133    0.00601
H     3.24524    0.15063   -0.54706   -0.00579   -0.00198   -0.00349
H    -1.24434    1.34760    0.10362   -0.04831    0.01878   -0.63149
H    -1.15080   -2.95323   -0.05295    0.03168   -0.01126    0.31930
H     1.30844   -2.88663   -0.23887   -0.03111    0.00887   -0.32763
Cl    1.50982    2.00061   -0.10268    0.00025    0.00012    0.00200
H     3.26189   -1.53076   -0.65464    0.00215    0.00451   -0.00447
14
Model[18]: PATH=Frequencies;IRIntensity=0.03 km/mol;Frequency=983.03 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00645   -0.00468    0.09840
C     0.74393   -1.95935   -0.16773   -0.00175   -0.00094   -0.04585
C     1.44807   -0.74074   -0.17897   -0.00034    0.00083   -0.00575
C     0.68427    0.43709   -0.07923    0.00086    0.00033    0.00451
C    -0.70229    0.41022    0.03112    0.00307   -0.00073    0.03290
C    -1.37567   -0.80994    0.04307   -0.00853    0.00331   -0.07486
H    -2.45781   -0.83221    0.12807    0.03401   -0.01362    0.46372
N     2.83614   -0.71832   -0.22810    0.00023    0.00136   -0.00171
H     3.24524    0.15063   -0.54706    0.00785   -0.00221   -0.00133
H    -1.24434    1.34760    0.10362   -0.01646    0.00980   -0.24749
H    -1.15080   -2.95323   -0.05295   -0.05502    0.02333   -0.62867
H     1.30844   -2.88663   -0.23887    0.03169   -0.00757    0.30278
Cl    1.50982    2.00061   -0.10268   -0.00001   -0.00011    0.00055
H     3.26189   -1.53076   -0.65464   -0.00192   -0.00234    0.00424
14
Model[19]: PATH=Frequencies;IRIntensity=31.41 km/mol;Frequency=1045.86 cm^-1
C    -0.64156   -1.99324   -0.05861    0.01013    0.01325    0.00117
C     0.74393   -1.95935   -0.16773   -0.08344    0.14116    0.00862
C     1.44807   -0.74074   -0.17897    0.01598   -0.04894   -0.00117
C     0.68427    0.43709   -0.07923   -0.05362   -0.12671    0.00066
C    -0.70229    0.41022    0.03112   -0.02851    0.02456    0.00317
C    -1.37567   -0.80994    0.04307    0.13234   -0.02397   -0.01176
H    -2.45781   -0.83221    0.12807    0.14063   -0.13325   -0.01359
N     2.83614   -0.71832   -0.22810   -0.00848   -0.02457   -0.00329
H     3.24524    0.15063   -0.54706   -0.20645    0.06589   -0.01192
H    -1.24434    1.34760    0.10362   -0.06473   -0.00262    0.00265
H    -1.15080   -2.95323   -0.05295    0.06323   -0.00562   -0.01440
H     1.30844   -2.88663   -0.23887   -0.12946    0.12039    0.03266
Cl    1.50982    2.00061   -0.10268    0.00659    0.01427    0.00000
H     3.26189   -1.53076   -0.65464    0.17075    0.04751    0.04200
14
Model[20]: PATH=Frequencies;IRIntensity=7.19 km/mol;Frequency=1075.58 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.01780   -0.12856   -0.00401
C     0.74393   -1.95935   -0.16773    0.04218    0.03609   -0.00035
C     1.44807   -0.74074   -0.17897    0.01458    0.00883   -0.00191
C     0.68427    0.43709   -0.07923   -0.00802   -0.10229   -0.00270
C    -0.70229    0.41022    0.03112    0.00361    0.09789    0.00299
C    -1.37567   -0.80994    0.04307   -0.06609    0.02953    0.00668
H    -2.45781   -0.83221    0.12807   -0.07636    0.13666    0.01025
N     2.83614   -0.71832   -0.22810   -0.02388    0.00338    0.00225
H     3.24524    0.15063   -0.54706    0.00697   -0.01173    0.00508
H    -1.24434    1.34760    0.10362    0.33857    0.29745   -0.01648
H    -1.15080   -2.95323   -0.05295    0.15158   -0.22671   -0.01615
H     1.30844   -2.88663   -0.23887    0.30324    0.19207   -0.02800
Cl    1.50982    2.00061   -0.10268    0.00159    0.00813    0.00014
H     3.26189   -1.53076   -0.65464   -0.07199   -0.02018    0.00070
14
Model[21]: PATH=Frequencies;IRIntensity=31.29 km/mol;Frequency=1108.47 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.01991    0.01017    0.00197
C     0.74393   -1.95935   -0.16773   -0.00167   -0.02665    0.00141
C     1.44807   -0.74074   -0.17897    0.00465    0.06663   -0.00044
C     0.68427    0.43709   -0.07923   -0.06577   -0.12449    0.00087
C    -0.70229    0.41022    0.03112    0.00430   -0.06761   -0.00275
C    -1.37567   -0.80994    0.04307    0.06678    0.03674   -0.00443
H    -2.45781   -0.83221    0.12807    0.06992    0.18228    0.00103
N     2.83614   -0.71832   -0.22810    0.00094    0.06184    0.00260
H     3.24524    0.15063   -0.54706    0.41360   -0.11802    0.05405
H    -1.24434    1.34760    0.10362    0.02708   -0.06548   -0.00277
H    -1.15080   -2.95323   -0.05295   -0.23506    0.12622    0.02423
H     1.30844   -2.88663   -0.23887   -0.01716   -0.03832   -0.01118
Cl    1.50982    2.00061   -0.10268    0.00834    0.01270   -0.00037
H     3.26189   -1.53076   -0.65464   -0.42211   -0.13385   -0.04859
14
Model[22]: PATH=Frequencies;IRIntensity=4.51 km/mol;Frequency=1176.58 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.01921   -0.00093    0.00095
C     0.74393   -1.95935   -0.16773    0.06582    0.01161   -0.00501
C     1.44807   -0.74074   -0.17897   -0.00488   -0.01373    0.00145
C     0.68427    0.43709   -0.07923   -0.05057   -0.00595    0.00394
C    -0.70229    0.41022    0.03112   -0.01017   -0.06261   -0.00114
C    -1.37567   -0.80994    0.04307    0.00676    0.05638    0.00132
H    -2.45781   -0.83221    0.12807   -0.00127    0.60220    0.02199
N     2.83614   -0.71832   -0.22810    0.00493   -0.04289   -0.00325
H     3.24524    0.15063   -0.54706   -0.22445    0.05780   -0.02885
H    -1.24434    1.34760    0.10362   -0.29386   -0.23437    0.01367
H    -1.15080   -2.95323   -0.05295   -0.09713    0.03925    0.01157
H     1.30844   -2.88663   -0.23887    0.34622    0.18136   -0.02349
Cl    1.50982    2.00061   -0.10268    0.00301    0.00200   -0.00011
H     3.26189   -1.53076   -0.65464    0.24330    0.06168    0.03613
14
Model[23]: PATH=Frequencies;IRIntensity=4.65 km/mol;Frequency=1195.60 cm^-1
C    -0.64156   -1.99324   -0.05861    0.05350   -0.02759   -0.00453
C     0.74393   -1.95935   -0.16773   -0.03947   -0.01423    0.00189
C     1.44807   -0.74074   -0.17897    0.00866   -0.00342   -0.00203
C     0.68427    0.43709   -0.07923    0.00539   -0.00188   -0.00007
C    -0.70229    0.41022    0.03112   -0.01812    0.01171    0.00180
C    -1.37567   -0.80994    0.04307    0.00080    0.03741    0.00116
H    -2.45781   -0.83221    0.12807   -0.00662    0.42923    0.01663
N     2.83614   -0.71832   -0.22810   -0.00403    0.01579    0.00217
H     3.24524    0.15063   -0.54706    0.07049   -0.01783    0.00618
H    -1.24434    1.34760    0.10362   -0.19099   -0.08834    0.01158
H    -1.15080   -2.95323   -0.05295    0.57840   -0.30615   -0.06063
H     1.30844   -2.88663   -0.23887   -0.40763   -0.23843    0.03038
Cl    1.50982    2.00061   -0.10268   -0.00055    0.00008    0.00003
H     3.26189   -1.53076   -0.65464   -0.09676   -0.02423   -0.01399
14
Model[24]: PATH=Frequencies;IRIntensity=6.90 km/mol;Frequency=1302.88 cm^-1
C    -0.64156   -1.99324   -0.05861    0.01816    0.02384   -0.00059
C     0.74393   -1.95935   -0.16773    0.00013   -0.01012   -0.00153
C     1.44807   -0.74074   -0.17897   -0.09574    0.01560    0.01179
C     0.68427    0.43709   -0.07923   -0.14362    0.04560    0.01222
C    -0.70229    0.41022    0.03112    0.05402   -0.05053   -0.00602
C    -1.37567   -0.80994    0.04307    0.02358   -0.03222   -0.00295
H    -2.45781   -0.83221    0.12807    0.02585    0.17941    0.00381
N     2.83614   -0.71832   -0.22810    0.06235   -0.02311   -0.00884
H     3.24524    0.15063   -0.54706   -0.01369    0.01506   -0.01052
H    -1.24434    1.34760    0.10362    0.53299    0.22111   -0.03459
H    -1.15080   -2.95323   -0.05295    0.08341   -0.00690   -0.00733
H     1.30844   -2.88663   -0.23887   -0.13195   -0.08591    0.01215
Cl    1.50982    2.00061   -0.10268    0.00381    0.00148   -0.00025
H     3.26189   -1.53076   -0.65464    0.21294    0.04008    0.01430
14
Model[25]: PATH=Frequencies;IRIntensity=30.11 km/mol;Frequency=1353.43 cm^-1
C    -0.64156   -1.99324   -0.05861    0.02662    0.04172   -0.00090
C     0.74393   -1.95935   -0.16773   -0.08585   -0.03299    0.00491
C     1.44807   -0.74074   -0.17897   -0.14218   -0.03533    0.01466
C     0.68427    0.43709   -0.07923    0.03125   -0.02758   -0.00399
C    -0.70229    0.41022    0.03112    0.01635   -0.01846   -0.00210
C    -1.37567   -0.80994    0.04307   -0.00331    0.04993    0.00208
H    -2.45781   -0.83221    0.12807    0.00395   -0.19905   -0.00777
N     2.83614   -0.71832   -0.22810    0.07015    0.02511   -0.00912
H     3.24524    0.15063   -0.54706    0.23776   -0.04629    0.01003
H    -1.24434    1.34760    0.10362   -0.11771   -0.10083    0.00609
H    -1.15080   -2.95323   -0.05295    0.31159   -0.10281   -0.02768
H     1.30844   -2.88663   -0.23887    0.40021    0.27164   -0.02538
Cl    1.50982    2.00061   -0.10268    0.00054    0.00280    0.00002
H     3.26189   -1.53076   -0.65464    0.04181    0.00143   -0.00411
14
Model[26]: PATH=Frequencies;IRIntensity=10.65 km/mol;Frequency=1368.33 cm^-1
C    -0.64156   -1.99324   -0.05861    0.09369   -0.05348   -0.00939
C     0.74393   -1.95935   -0.16773   -0.07666   -0.05124    0.00287
C     1.44807   -0.74074   -0.17897   -0.00299    0.13774    0.00627
C     0.68427    0.43709   -0.07923    0.07133   -0.03687   -0.00640
C    -0.70229    0.41022    0.03112   -0.09313   -0.06764    0.00522
C    -1.37567   -0.80994    0.04307    0.00330    0.09856    0.00329
H    -2.45781   -0.83221    0.12807    0.00668   -0.05228   -0.00189
N     2.83614   -0.71832   -0.22810    0.00173   -0.03438   -0.00178
H     3.24524    0.15063   -0.54706   -0.20537    0.05652   -0.03236
H    -1.24434    1.34760    0.10362    0.16272    0.08179   -0.01207
H    -1.15080   -2.95323   -0.05295   -0.12974    0.06497    0.01322
H     1.30844   -2.88663   -0.23887   -0.04490   -0.03163    0.00513
Cl    1.50982    2.00061   -0.10268    0.00076   -0.00072   -0.00005
H     3.26189   -1.53076   -0.65464    0.21328    0.06091    0.03210
14
Model[27]: PATH=Frequencies;IRIntensity=14.14 km/mol;Frequency=1500.46 cm^-1
C    -0.64156   -1.99324   -0.05861    0.10448   -0.00324   -0.00852
C     0.74393   -1.95935   -0.16773   -0.03640    0.05156    0.00455
C     1.44807   -0.74074   -0.17897   -0.06550   -0.08132    0.00409
C     0.68427    0.43709   -0.07923    0.09246    0.00712   -0.00723
C    -0.70229    0.41022    0.03112   -0.07482    0.02820    0.00683
C    -1.37567   -0.80994    0.04307   -0.02012   -0.10011   -0.00188
H    -2.45781   -0.83221    0.12807   -0.03400    0.42030    0.01767
N     2.83614   -0.71832   -0.22810    0.01656    0.02717   -0.00182
H     3.24524    0.15063   -0.54706    0.16659   -0.04152    0.00911
H    -1.24434    1.34760    0.10362    0.08041    0.13482   -0.00180
H    -1.15080   -2.95323   -0.05295   -0.28034    0.21182    0.03052
H     1.30844   -2.88663   -0.23887   -0.03535    0.06836    0.00491
Cl    1.50982    2.00061   -0.10268   -0.00225   -0.00008    0.00015
H     3.26189   -1.53076   -0.65464   -0.05044   -0.00415   -0.01461
14
Model[28]: PATH=Frequencies;IRIntensity=81.22 km/mol;Frequency=1540.27 cm^-1
C    -0.64156   -1.99324   -0.05861    0.04179   -0.06063   -0.00561
C     0.74393   -1.95935   -0.16773    0.06660    0.04853   -0.00420
C     1.44807   -0.74074   -0.17897   -0.12168    0.05001    0.01470
C     0.68427    0.43709   -0.07923   -0.00396   -0.07617   -0.00237
C    -0.70229    0.41022    0.03112    0.10413    0.05965   -0.00655
C    -1.37567   -0.80994    0.04307   -0.06767    0.01492    0.00610
H    -2.45781   -0.83221    0.12807   -0.07820   -0.11145    0.00186
N     2.83614   -0.71832   -0.22810    0.03327   -0.01423   -0.00648
H     3.24524    0.15063   -0.54706    0.01825   -0.00683   -0.00827
H    -1.24434    1.34760    0.10362   -0.28308   -0.16962    0.01714
H    -1.15080   -2.95323   -0.05295   -0.21720    0.06712    0.02007
H     1.30844   -2.88663   -0.23887   -0.29429   -0.16404    0.02069
Cl    1.50982    2.00061   -0.10268    0.00028    0.00319    0.00010
H     3.26189   -1.53076   -0.65464    0.15374    0.03947    0.01046
14
Model[29]: PATH=Frequencies;IRIntensity=1.29 km/mol;Frequency=1631.59 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.03454    0.08894    0.00597
C     0.74393   -1.95935   -0.16773   -0.04104   -0.08474    0.00017
C     1.44807   -0.74074   -0.17897    0.00624    0.13741    0.00466
C     0.68427    0.43709   -0.07923    0.02722   -0.06971   -0.00455
C    -0.70229    0.41022    0.03112    0.03236    0.08461    0.00020
C    -1.37567   -0.80994    0.04307    0.00253   -0.15368   -0.00561
H    -2.45781   -0.83221    0.12807   -0.00273    0.19406    0.00695
N     2.83614   -0.71832   -0.22810   -0.00118   -0.02230   -0.00062
H     3.24524    0.15063   -0.54706   -0.10230    0.02336   -0.01453
H    -1.24434    1.34760    0.10362   -0.09592    0.01675    0.00875
H    -1.15080   -2.95323   -0.05295    0.11502    0.01861   -0.00856
H     1.30844   -2.88663   -0.23887    0.12767    0.01368   -0.01045
Cl    1.50982    2.00061   -0.10268   -0.00106   -0.00044    0.00011
H     3.26189   -1.53076   -0.65464    0.09760    0.02497    0.01273
14
Model[30]: PATH=Frequencies;IRIntensity=6.84 km/mol;Frequency=1655.78 cm^-1
C    -0.64156   -1.99324   -0.05861    0.12008   -0.03104   -0.01057
C     0.74393   -1.95935   -0.16773   -0.11775   -0.02692    0.00888
C     1.44807   -0.74074   -0.17897    0.07449   -0.01538   -0.01436
C     0.68427    0.43709   -0.07923   -0.09462    0.02906    0.00881
C    -0.70229    0.41022    0.03112    0.09630    0.03202   -0.00635
C    -1.37567   -0.80994    0.04307   -0.05466    0.00074    0.00433
H    -2.45781   -0.83221    0.12807   -0.06128    0.01012    0.00573
N     2.83614   -0.71832   -0.22810    0.02644    0.00460   -0.00645
H     3.24524    0.15063   -0.54706   -0.23295    0.16675    0.10552
H    -1.24434    1.34760    0.10362   -0.08894   -0.07923    0.00435
H    -1.15080   -2.95323   -0.05295   -0.11744    0.09953    0.01260
H     1.30844   -2.88663   -0.23887    0.11037    0.11409   -0.00641
Cl    1.50982    2.00061   -0.10268    0.00020   -0.00140   -0.00008
H     3.26189   -1.53076   -0.65464   -0.26791   -0.18948    0.08069
14
Model[31]: PATH=Frequencies;IRIntensity=135.67 km/mol;Frequency=1691.55 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.05123    0.01606    0.00481
C     0.74393   -1.95935   -0.16773    0.05852    0.01393   -0.00320
C     1.44807   -0.74074   -0.17897   -0.07496    0.00635   -0.00592
C     0.68427    0.43709   -0.07923    0.05448   -0.01319   -0.00404
C    -0.70229    0.41022    0.03112   -0.04370   -0.01500    0.00319
C    -1.37567   -0.80994    0.04307    0.02182   -0.00243   -0.00183
H    -2.45781   -0.83221    0.12807    0.02468    0.00068   -0.00152
N     2.83614   -0.71832   -0.22810    0.08554   -0.00030   -0.02325
H     3.24524    0.15063   -0.54706   -0.42782    0.32690    0.22943
H    -1.24434    1.34760    0.10362    0.04065    0.03672   -0.00272
H    -1.15080   -2.95323   -0.05295    0.05086   -0.03989   -0.00675
H     1.30844   -2.88663   -0.23887   -0.04388   -0.05330   -0.00055
Cl    1.50982    2.00061   -0.10268   -0.00056    0.00036   -0.00002
H     3.26189   -1.53076   -0.65464   -0.39590   -0.34770    0.18903
14
Model[32]: PATH=Frequencies;IRIntensity=10.51 km/mol;Frequency=3175.36 cm^-1
C    -0.64156   -1.99324   -0.05861    0.01344    0.02962    0.00002
C     0.74393   -1.95935   -0.16773    0.03773   -0.06378   -0.00485
C     1.44807   -0.74074   -0.17897    0.00230    0.00157   -0.00016
C     0.68427    0.43709   -0.07923   -0.00037    0.00027    0.00002
C    -0.70229    0.41022    0.03112    0.00134   -0.00268   -0.00019
C    -1.37567   -0.80994    0.04307   -0.00846   -0.00036    0.00066
H    -2.45781   -0.83221    0.12807    0.10569    0.00242   -0.00830
N     2.83614   -0.71832   -0.22810   -0.00021   -0.00014    0.00009
H     3.24524    0.15063   -0.54706   -0.00127    0.00248   -0.00035
H    -1.24434    1.34760    0.10362   -0.01886    0.03239    0.00255
H    -1.15080   -2.95323   -0.05295   -0.18253   -0.34912    0.00179
H     1.30844   -2.88663   -0.23887   -0.44371    0.73826    0.05589
Cl    1.50982    2.00061   -0.10268   -0.00001   -0.00002    0.00000
H     3.26189   -1.53076   -0.65464   -0.00349   -0.00291    0.00061
14
Model[33]: PATH=Frequencies;IRIntensity=11.92 km/mol;Frequency=3194.33 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.02887   -0.04920    0.00052
C     0.74393   -1.95935   -0.16773    0.01861   -0.02794   -0.00229
C     1.44807   -0.74074   -0.17897    0.00143    0.00113   -0.00007
C     0.68427    0.43709   -0.07923    0.00002    0.00062    0.00002
C    -0.70229    0.41022    0.03112   -0.00850    0.01248    0.00107
C    -1.37567   -0.80994    0.04307    0.04675    0.00247   -0.00362
H    -2.45781   -0.83221    0.12807   -0.55374   -0.01373    0.04346
N     2.83614   -0.71832   -0.22810   -0.00026   -0.00014   -0.00009
H     3.24524    0.15063   -0.54706   -0.00147    0.00009    0.00064
H    -1.24434    1.34760    0.10362    0.09369   -0.15828   -0.01243
H    -1.15080   -2.95323   -0.05295    0.30991    0.57748   -0.00377
H     1.30844   -2.88663   -0.23887   -0.19351    0.31735    0.02427
Cl    1.50982    2.00061   -0.10268    0.00000   -0.00003    0.00000
H     3.26189   -1.53076   -0.65464   -0.00193   -0.00033    0.00117
14
Model[34]: PATH=Frequencies;IRIntensity=16.56 km/mol;Frequency=3207.49 cm^-1
C    -0.64156   -1.99324   -0.05861   -0.02193   -0.04275    0.00020
C     0.74393   -1.95935   -0.16773    0.00904   -0.01103   -0.00104
C     1.44807   -0.74074   -0.17897    0.00042    0.00093   -0.00002
C     0.68427    0.43709   -0.07923   -0.00155   -0.00051    0.00011
C    -0.70229    0.41022    0.03112    0.02489   -0.03868   -0.00319
C    -1.37567   -0.80994    0.04307   -0.04874    0.00204    0.00394
H    -2.45781   -0.83221    0.12807    0.55509    0.00777   -0.04375
N     2.83614   -0.71832   -0.22810   -0.00004   -0.00010    0.00005
H     3.24524    0.15063   -0.54706   -0.00038    0.00032   -0.00024
H    -1.24434    1.34760    0.10362   -0.27299    0.46355    0.03626
H    -1.15080   -2.95323   -0.05295    0.24913    0.47193   -0.00272
H     1.30844   -2.88663   -0.23887   -0.08006    0.12779    0.00995
Cl    1.50982    2.00061   -0.10268    0.00003    0.00007    0.00000
H     3.26189   -1.53076   -0.65464   -0.00003   -0.00062   -0.00024
14
Model[35]: PATH=Frequencies;IRIntensity=10.12 km/mol;Frequency=3221.13 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00720    0.01735    0.00006
C     0.74393   -1.95935   -0.16773   -0.00373    0.00439    0.00043
C     1.44807   -0.74074   -0.17897   -0.00045    0.00019    0.00005
C     0.68427    0.43709   -0.07923   -0.00320   -0.00103    0.00022
C    -0.70229    0.41022    0.03112    0.03311   -0.05919   -0.00451
C    -1.37567   -0.80994    0.04307    0.04791    0.00259   -0.00372
H    -2.45781   -0.83221    0.12807   -0.52641   -0.01247    0.04130
N     2.83614   -0.71832   -0.22810    0.00007    0.00002    0.00002
H     3.24524    0.15063   -0.54706    0.00019   -0.00019   -0.00010
H    -1.24434    1.34760    0.10362   -0.38164    0.65920    0.05105
H    -1.15080   -2.95323   -0.05295   -0.09120   -0.17704    0.00084
H     1.30844   -2.88663   -0.23887    0.03161   -0.04968   -0.00392
Cl    1.50982    2.00061   -0.10268    0.00010    0.00015    0.00000
H     3.26189   -1.53076   -0.65464    0.00065   -0.00026   -0.00039
14
Model[36]: PATH=Frequencies;IRIntensity=22.00 km/mol;Frequency=3560.94 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00037    0.00011    0.00015
C     0.74393   -1.95935   -0.16773   -0.00079   -0.00051    0.00002
C     1.44807   -0.74074   -0.17897   -0.00089    0.00001   -0.00137
C     0.68427    0.43709   -0.07923   -0.00059    0.00036    0.00009
C    -0.70229    0.41022    0.03112    0.00017   -0.00012    0.00004
C    -1.37567   -0.80994    0.04307   -0.00025    0.00011    0.00002
H    -2.45781   -0.83221    0.12807    0.00073    0.00010   -0.00040
N     2.83614   -0.71832   -0.22810    0.04280    0.00398   -0.03248
H     3.24524    0.15063   -0.54706   -0.28658   -0.61109    0.20015
H    -1.24434    1.34760    0.10362   -0.00033    0.00064   -0.00004
H    -1.15080   -2.95323   -0.05295   -0.00025   -0.00098   -0.00007
H     1.30844   -2.88663   -0.23887    0.00010    0.00182   -0.00141
Cl    1.50982    2.00061   -0.10268   -0.00003    0.00006   -0.00001
H     3.26189   -1.53076   -0.65464   -0.28371    0.55242    0.26565
14
Model[37]: PATH=Frequencies;IRIntensity=18.79 km/mol;Frequency=3663.58 cm^-1
C    -0.64156   -1.99324   -0.05861    0.00004   -0.00001    0.00002
C     0.74393   -1.95935   -0.16773    0.00010    0.00038    0.00014
C     1.44807   -0.74074   -0.17897   -0.00050   -0.00089   -0.00004
C     0.68427    0.43709   -0.07923   -0.00024    0.00017   -0.00013
C    -0.70229    0.41022    0.03112    0.00000   -0.00011    0.00006
C    -1.37567   -0.80994    0.04307    0.00000    0.00003    0.00001
H    -2.45781   -0.83221    0.12807   -0.00007   -0.00001   -0.00019
N     2.83614   -0.71832   -0.22810    0.00154   -0.07971   -0.00566
H     3.24524    0.15063   -0.54706    0.27256    0.56094   -0.20807
H    -1.24434    1.34760    0.10362    0.00001    0.00055   -0.00002
H    -1.15080   -2.95323   -0.05295   -0.00005    0.00012   -0.00010
H     1.30844   -2.88663   -0.23887    0.00122    0.00008   -0.00087
Cl    1.50982    2.00061   -0.10268    0.00005   -0.00004    0.00001
H     3.26189   -1.53076   -0.65464   -0.28934    0.55244    0.28688
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
<PeakData id="1" title="asymmetric stretch of NH2 group (~3474 cm-1)" peakShape="broad" model="2ClA.37" xMax="3519" xMin="3429"  yMax="1" yMin="0" />
<PeakData id="2" title="symmetric stretch of NH2 group (~3382 cm-1)" peakShape="broad" model="2ClA.36" xMax="3472" xMin="3382"  yMax="1" yMin="0" />
<PeakData id="3" title="symmetric stretch of CH3 group (~2875 cm-1)" peakShape="broad" model="2ClA.33" xMax="2885" xMin="2865"  yMax="1" yMin="0" />
<PeakData id="4" title="symmetric stretch of CH2 group (~2860 cm-1)" peakShape="broad" model="2ClA.32" xMax="2870" xMin="2850"  yMax="1" yMin="0" />
<PeakData id="5" title="asymmetric bend of CH3 group (~1468 cm-1)" peakShape="broad" model="2ClA.31" xMax="1490" xMin="1460"  yMax="1" yMin="0" />
<PeakData id="6" title="scissors of CH2 group (~1460 cm-1)" peakShape="broad" model="2ClA.30" xMax="1470" xMin="1430"  yMax="1" yMin="0" />
<PeakData id="7" title="symmetric bend CH3 group (~1379 cm-1)" peakShape="broad" model="2ClA.28" xMax="1390" xMin="1370"  yMax="1" yMin="0" />
<PeakData id="8" title="concerted rocking mode of CH2 groups (~720 cm-1)" peakShape="broad" model="2ClA.10" xMax="735" xMin="715"  yMax="1" yMin="0" />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 4E-3
##YFACTOR= 8.05151328E-7
##FIRSTX= 500
##FIRSTY= 0.10882766
##LASTX= 4500
##NPOINTS= 8001
##XYDATA= (X++(Y..Y))
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1125000I80626  $$checkpoint
##END=
##TITLE= 2-chloroaniline
##JCAMP-DX= 5.01
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
BLOCK ID=6
##ORIGIN= Dept of Chemistry, UWI, Jamaica
##OWNER= public domain
##LONGDATE= 2012/02/13 13:58:19.0803 -0500 $$ export date from JSpecView
##.OBSERVEFREQUENCY= 50.329
##.ACQUISITIONMODE= SIMULTANEOUS
##.OBSERVENUCLEUS= ^13C
##.ZEROFILL= 0
##.ACQUISITIONTIME= 2.608
##SPECTROMETERDATASYSTEM= Bruker Avance
##$MODELS=
<Models>
<ModelData id="ochloroaniline" type="MOL">
2-chloroaniline
RLDSViewer          3D                             0

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.6416   -1.9932   -0.0586 C   0  0  0  0  0  0  0  0  0  1
    0.7439   -1.9593   -0.1677 C   0  0  0  0  0  0  0  0  0  2
    1.4481   -0.7407   -0.1790 C   0  0  0  0  0  0  0  0  0  3
    0.6843    0.4371   -0.0792 C   0  0  0  0  0  0  0  0  0  4
   -0.7023    0.4102    0.0311 C   0  0  0  0  0  0  0  0  0  5
   -1.3757   -0.8099    0.0431 C   0  0  0  0  0  0  0  0  0  6
   -2.4578   -0.8322    0.1281 H   0  0  0  0  0  0  0  0  0  7
    2.8361   -0.7183   -0.2281 N   0  0  0  0  0  0  0  0  0  8
    3.2452    0.1506   -0.5471 H   0  0  0  0  0  0  0  0  0  9
   -1.2443    1.3476    0.1036 H   0  0  0  0  0  0  0  0  0 10
   -1.1508   -2.9532   -0.0529 H   0  0  0  0  0  0  0  0  0 11
    1.3084   -2.8866   -0.2389 H   0  0  0  0  0  0  0  0  0 12
    1.5098    2.0006   -0.1027 Cl  0  0  0  0  0  0  0  0  0 13
    3.2619   -1.5308   -0.6546 H   0  0  0  0  0  0  0  0  0 14
  1  2  4  0  0  0
  1 11  1  0  0  0
  1  6  4  0  0  0
  2  3  4  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  4  0  0  0
  4 13  1  0  0  0
  4  5  4  0  0  0
  5 10  1  0  0  0
  5  6  4  0  0  0
  6  7  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="13CNMR" xUnits="ppm" yUnits="arbitrary units" >
<PeakData id="1" title="amine-C1 ~148" peakShape="singlet" model="ochloroaniline" atoms="3" xMax="144" xMin="142"  yMax="10000" yMin="0" />
<PeakData id="2" title="chloro-C2 ~119.5" peakShape="multiplet" model="ochloroaniline"  atoms="4" xMax="120" xMin="119.2"  yMax="10000" yMin="0" />
<PeakData id="3" title="C3 ~130" peakShape="multiplet" model="ochloroaniline" atoms="5" xMax="131" xMin="129"  yMax="10000" yMin="0" />
<PeakData id="4" title="C4 ~118.9" peakShape="multiplet" model="ochloroaniline" atoms="6" xMax="119.6" xMin="118"  yMax="10000" yMin="0" />
<PeakData id="5" title="C5 ~128" peakShape="multiplet" model="ochloroaniline" atoms="1" xMax="129" xMin="127"  yMax="10000" yMin="0" />
<PeakData id="6" title="C6 ~116" peakShape="multiplet" model="ochloroaniline" atoms="2" xMax="117" xMin="115"  yMax="10000" yMin="0" />
</Peaks>
##SOLVENTNAME= CHLOROFORM-D
##.OBSERVE FREQUENCY= 50.329
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1.01899596E-2
##YFACTOR= 0.0204208935
##FIRSTX= -91.0594
##FIRSTY= -5.9315369609375
##LASTX= 10098.90022674
##NPOINTS= 26578
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