##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=4
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= 1-vinylpyrrolidin-2-one
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= JSpecView Converted
##OWNER= public domain
##LONGDATE= 2005/08/04 19:49:39.0046 -0500 $$ export date from JSpecView
##MOLFORM= C9H9NO
##CAS REGISTRY NO= 88-12-0
##$MODELS=
<Models>
 <ModelData id="vinylpyrrolid" type="MOL">
1-vinylpyrrolidin-2-one
RLDSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3428   -0.2241    0.0127 N   0  0  0  0  0  0  0  0  0  1
    1.0603   -0.2241    0.0127 C   0  0  0  0  0  0  0  0  0  2
   -0.8840    1.1230    0.0127 C   0  0  0  0  0  0  0  0  0  3
    1.5648    1.2125    0.0360 C   0  0  0  0  0  0  0  0  0  4
    0.3180    2.0919    0.0295 C   0  0  0  0  0  0  0  0  0  5
    1.7609   -1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  6
   -1.1332   -1.3668   -0.0322 C   0  0  0  0  0  0  0  0  0  7
   -2.4751   -1.3926   -0.0708 C   0  0  0  0  0  0  0  0  0  8
   -1.5170    1.2824   -0.9030 H   0  0  0  0  0  0  0  0  0  9
   -1.5348    1.2719    0.9172 H   0  0  0  0  0  0  0  0  0 10
    2.1836    1.3687    0.9536 H   0  0  0  0  0  0  0  0  0 11
    2.2093    1.3894   -0.8598 H   0  0  0  0  0  0  0  0  0 12
    0.2948    2.7516   -0.8711 H   0  0  0  0  0  0  0  0  0 13
    0.2786    2.7417    0.9366 H   0  0  0  0  0  0  0  0  0 14
   -0.5288   -2.2986   -0.0302 H   0  0  0  0  0  0  0  0  0 15
   -3.0080   -2.3496   -0.1007 H   0  0  0  0  0  0  0  0  0 16
   -3.1062   -0.4974   -0.0738 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3 10  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5 14  1  0  0  0
  5 13  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 17  1  0  0  0
  8 16  1  0  0  0
M  END
</ModelData>
 <ModelData id="1" type="XYZVIB" baseModel="vinylpyrrolid" vibrationScale=".2">
17
1  Energy: -1419.11104  Freq: 3229.18831
N    -0.342800   -0.224100    0.012700    0.002700    0.002800    0.000140
C     1.060300   -0.224100    0.012700   -0.001780    0.000440   -0.000020
C    -0.884000    1.123000    0.012700    0.000420   -0.000660    0.000020
C     1.564800    1.212500    0.036000    0.000280    0.000100    0.000020
C     0.318000    2.091900    0.029500    0.000020    0.000100   -0.000040
O     1.760900   -1.244400    0.000000    0.000420   -0.000400    0.000020
C    -1.133200   -1.366800   -0.032200   -0.000940    0.000840   -0.000040
C    -2.475100   -1.392600   -0.070800   -0.120480    0.001260   -0.003300
H    -1.517000    1.282400   -0.903000   -0.002020    0.001140   -0.003020
H    -1.534800    1.271900    0.917200   -0.001780    0.000940    0.002700
H     2.183600    1.368700    0.953600   -0.001760   -0.000260   -0.002680
H     2.209300    1.389400   -0.859800   -0.001660   -0.000300    0.002380
H     0.294800    2.751600   -0.871100    0.000080   -0.001160    0.001560
H     0.278600    2.741700    0.936600    0.000100   -0.000980   -0.001300
H    -0.528800   -2.298600   -0.030200    0.025480   -0.035220    0.000140
H    -3.008000   -2.349600   -0.100700    0.602360    1.138900    0.034580
H    -3.106200   -0.497400   -0.073800    0.794580   -1.160540    0.003500
17
2  Energy: -1419.11104  Freq: 3193.37588
N    -0.342800   -0.224100    0.012700   -0.002360   -0.000740   -0.000060
C     1.060300   -0.224100    0.012700    0.000400   -0.000040    0.000000
C    -0.884000    1.123000    0.012700   -0.000100   -0.000420    0.000020
C     1.564800    1.212500    0.036000   -0.000040    0.000000    0.000100
C     0.318000    2.091900    0.029500    0.000020   -0.000100   -0.000060
O     1.760900   -1.244400    0.000000   -0.000020    0.000080    0.000000
C    -1.133200   -1.366800   -0.032200   -0.008480    0.022380    0.000140
C    -2.475100   -1.392600   -0.070800   -0.003700    0.169320    0.002580
H    -1.517000    1.282400   -0.903000    0.000180   -0.000140    0.000380
H    -1.534800    1.271900    0.917200    0.000040   -0.000100   -0.000420
H     2.183600    1.368700    0.953600   -0.000020   -0.000060   -0.000020
H     2.209300    1.389400   -0.859800    0.000920    0.000220   -0.001180
H     0.294800    2.751600   -0.871100   -0.000080    0.000400   -0.000480
H     0.278600    2.741700    0.936600   -0.000120    0.000980    0.001180
H    -0.528800   -2.298600   -0.030200    0.126220   -0.185160    0.000540
H    -3.008000   -2.349600   -0.100700   -0.693360   -1.133940   -0.036940
H    -3.106200   -0.497400   -0.073800    0.741640   -0.950760    0.005000
17
3  Energy: -1419.11104  Freq: 3125.18663
N    -0.342800   -0.224100    0.012700    0.000340   -0.001420    0.000000
C     1.060300   -0.224100    0.012700   -0.001260   -0.005060   -0.000060
C    -0.884000    1.123000    0.012700    0.007420    0.005600    0.000060
C     1.564800    1.212500    0.036000   -0.040580   -0.004080   -0.000200
C     0.318000    2.091900    0.029500   -0.007280    0.095760    0.000020
O     1.760900   -1.244400    0.000000   -0.000460    0.000540    0.000000
C    -1.133200   -1.366800   -0.032200    0.000640   -0.000620    0.000000
C    -2.475100   -1.392600   -0.070800   -0.000020    0.000200    0.000000
H    -1.517000    1.282400   -0.903000   -0.018100    0.005340   -0.026880
H    -1.534800    1.271900    0.917200   -0.018940    0.005180    0.027340
H     2.183600    1.368700    0.953600    0.231260    0.061280    0.364720
H     2.209300    1.389400   -0.859800    0.245000    0.070500   -0.361320
H     0.294800    2.751600   -0.871100    0.020760   -0.621080    0.904560
H     0.278600    2.741700    0.936600    0.036960   -0.608080   -0.906240
H    -0.528800   -2.298600   -0.030200   -0.004520    0.006660   -0.000040
H    -3.008000   -2.349600   -0.100700   -0.000760   -0.001620   -0.000060
H    -3.106200   -0.497400   -0.073800    0.000620   -0.000680    0.000000
17
4  Energy: -1419.11104  Freq: 3119.09135
N    -0.342800   -0.224100    0.012700   -0.002100   -0.002220   -0.000020
C     1.060300   -0.224100    0.012700    0.005040    0.008000    0.000140
C    -0.884000    1.123000    0.012700    0.000400    0.002460    0.000000
C     1.564800    1.212500    0.036000    0.090480    0.026140    0.000700
C     0.318000    2.091900    0.029500    0.004300    0.036660    0.000000
O     1.760900   -1.244400    0.000000    0.000720   -0.001320   -0.000020
C    -1.133200   -1.366800   -0.032200    0.000140    0.000580    0.000020
C    -2.475100   -1.392600   -0.070800    0.000220    0.000060    0.000000
H    -1.517000    1.282400   -0.903000   -0.002540    0.000060   -0.002540
H    -1.534800    1.271900    0.917200   -0.002820    0.000120    0.002820
H     2.183600    1.368700    0.953600   -0.581760   -0.152680   -0.921300
H     2.209300    1.389400   -0.859800   -0.615240   -0.175840    0.911400
H     0.294800    2.751600   -0.871100    0.008580   -0.252200    0.369380
H     0.278600    2.741700    0.936600    0.015200   -0.246400   -0.369340
H    -0.528800   -2.298600   -0.030200    0.000700   -0.000860   -0.000020
H    -3.008000   -2.349600   -0.100700   -0.002020   -0.003180   -0.000120
H    -3.106200   -0.497400   -0.073800   -0.001140    0.002160    0.000000
17
5  Energy: -1419.11104  Freq: 3103.58705
N    -0.342800   -0.224100    0.012700    0.000420   -0.007340   -0.000120
C     1.060300   -0.224100    0.012700   -0.002540    0.000060   -0.000040
C    -0.884000    1.123000    0.012700    0.000900    0.002160    0.000160
C     1.564800    1.212500    0.036000    0.000440    0.000060   -0.000020
C     0.318000    2.091900    0.029500    0.000080   -0.000500    0.000140
O     1.760900   -1.244400    0.000000    0.000200   -0.001000   -0.000020
C    -1.133200   -1.366800   -0.032200    0.097460   -0.132020    0.000620
C    -2.475100   -1.392600   -0.070800   -0.006920    0.020700    0.000140
H    -1.517000    1.282400   -0.903000   -0.005880    0.001960   -0.008640
H    -1.534800    1.271900    0.917200   -0.004880    0.001620    0.006980
H     2.183600    1.368700    0.953600   -0.001900   -0.000360   -0.003080
H     2.209300    1.389400   -0.859800   -0.002340   -0.000500    0.003440
H     0.294800    2.751600   -0.871100    0.000000    0.004580   -0.006720
H     0.278600    2.741700    0.936600   -0.000140    0.003180    0.005020
H    -0.528800   -2.298600   -0.030200   -1.094400    1.718100   -0.003240
H    -3.008000   -2.349600   -0.100700   -0.081780   -0.137920   -0.004360
H    -3.106200   -0.497400   -0.073800    0.116700   -0.167600    0.000500
17
6  Energy: -1419.11104  Freq: 3066.26911
N    -0.342800   -0.224100    0.012700    0.000000    0.000020    0.000560
C     1.060300   -0.224100    0.012700   -0.000040    0.000000    0.002320
C    -0.884000    1.123000    0.012700   -0.000260   -0.000020    0.016860
C     1.564800    1.212500    0.036000   -0.000860   -0.000840    0.086940
C     0.318000    2.091900    0.029500   -0.000980   -0.000480    0.108420
O     1.760900   -1.244400    0.000000    0.000000   -0.000020    0.000160
C    -1.133200   -1.366800   -0.032200   -0.000020    0.000040    0.000060
C    -2.475100   -1.392600   -0.070800   -0.000020   -0.000020   -0.000020
H    -1.517000    1.282400   -0.903000   -0.071500    0.013080   -0.089320
H    -1.534800    1.271900    0.917200    0.074900   -0.012540   -0.090800
H     2.183600    1.368700    0.953600   -0.399440   -0.101760   -0.541420
H     2.209300    1.389400   -0.859800    0.409280    0.112560   -0.519860
H     0.294800    2.751600   -0.871100   -0.021440    0.525780   -0.658520
H     0.278600    2.741700    0.936600    0.033560   -0.520740   -0.667840
H    -0.528800   -2.298600   -0.030200    0.000440   -0.000720    0.000000
H    -3.008000   -2.349600   -0.100700    0.000100    0.000120   -0.000040
H    -3.106200   -0.497400   -0.073800   -0.000040    0.000200   -0.000020
17
7  Energy: -1419.11104  Freq: 3056.77115
N    -0.342800   -0.224100    0.012700    0.005500   -0.007800   -0.000020
C     1.060300   -0.224100    0.012700   -0.002980    0.002340    0.000000
C    -0.884000    1.123000    0.012700    0.111680   -0.025800   -0.000480
C     1.564800    1.212500    0.036000   -0.001000   -0.000040    0.000120
C     0.318000    2.091900    0.029500    0.007940   -0.000040    0.000440
O     1.760900   -1.244400    0.000000    0.000100   -0.000460   -0.000020
C    -1.133200   -1.366800   -0.032200   -0.000300    0.001200    0.000180
C    -2.475100   -1.392600   -0.070800    0.000400   -0.000240   -0.000160
H    -1.517000    1.282400   -0.903000   -0.705740    0.181160   -1.101360
H    -1.534800    1.271900    0.917200   -0.740600    0.171620    1.107240
H     2.183600    1.368700    0.953600   -0.007600   -0.000880   -0.010360
H     2.209300    1.389400   -0.859800   -0.006560   -0.000800    0.008420
H     0.294800    2.751600   -0.871100    0.000800    0.023760   -0.035260
H     0.278600    2.741700    0.936600    0.000500    0.019560    0.030440
H    -0.528800   -2.298600   -0.030200    0.007460   -0.009800   -0.000080
H    -3.008000   -2.349600   -0.100700   -0.001840   -0.002440    0.000180
H    -3.106200   -0.497400   -0.073800   -0.004160    0.002500    0.000040
17
8  Energy: -1419.11104  Freq: 3044.35277
N    -0.342800   -0.224100    0.012700   -0.000020    0.000000    0.000080
C     1.060300   -0.224100    0.012700    0.000040   -0.000060   -0.002560
C    -0.884000    1.123000    0.012700   -0.000120   -0.000080    0.016740
C     1.564800    1.212500    0.036000    0.001080    0.001140   -0.105520
C     0.318000    2.091900    0.029500   -0.000780   -0.000260    0.082200
O     1.760900   -1.244400    0.000000    0.000000    0.000020   -0.000240
C    -1.133200   -1.366800   -0.032200   -0.000040    0.000080   -0.000020
C    -2.475100   -1.392600   -0.070800   -0.000020    0.000080    0.000020
H    -1.517000    1.282400   -0.903000   -0.074040    0.014640   -0.094100
H    -1.534800    1.271900    0.917200    0.075480   -0.013520   -0.092460
H     2.183600    1.368700    0.953600    0.497960    0.135760    0.688520
H     2.209300    1.389400   -0.859800   -0.511300   -0.149720    0.662220
H     0.294800    2.751600   -0.871100   -0.009320    0.411420   -0.522300
H     0.278600    2.741700    0.936600    0.019020   -0.407800   -0.530300
H    -0.528800   -2.298600   -0.030200    0.000720   -0.000960    0.000140
H    -3.008000   -2.349600   -0.100700   -0.000320   -0.000460    0.000060
H    -3.106200   -0.497400   -0.073800    0.000480   -0.000620   -0.000040
17
9  Energy: -1419.11104  Freq: 2984.38021
N    -0.342800   -0.224100    0.012700    0.000020   -0.000020    0.002680
C     1.060300   -0.224100    0.012700    0.000000    0.000040    0.000860
C    -0.884000    1.123000    0.012700   -0.000540   -0.001080    0.153540
C     1.564800    1.212500    0.036000   -0.000040   -0.000060    0.002680
C     0.318000    2.091900    0.029500    0.000240    0.000100   -0.021060
O     1.760900   -1.244400    0.000000    0.000000   -0.000020   -0.000060
C    -1.133200   -1.366800   -0.032200   -0.000040    0.000040    0.000260
C    -2.475100   -1.392600   -0.070800    0.000000   -0.000060   -0.000080
H    -1.517000    1.282400   -0.903000   -0.730840    0.181500   -0.980600
H    -1.534800    1.271900    0.917200    0.737660   -0.167460   -0.949300
H     2.183600    1.368700    0.953600   -0.014280   -0.004980   -0.020860
H     2.209300    1.389400   -0.859800    0.014560    0.005500   -0.019940
H     0.294800    2.751600   -0.871100    0.010700   -0.115980    0.153920
H     0.278600    2.741700    0.936600   -0.013420    0.114700    0.155620
H    -0.528800   -2.298600   -0.030200    0.000600   -0.000920    0.000820
H    -3.008000   -2.349600   -0.100700   -0.000100   -0.000120    0.000640
H    -3.106200   -0.497400   -0.073800   -0.000300    0.000320    0.000300
17
10  Energy: -1419.11104  Freq: 2052.31507
N    -0.342800   -0.224100    0.012700    0.056820   -0.029140    0.000120
C     1.060300   -0.224100    0.012700   -0.430980    0.614840    0.007360
C    -0.884000    1.123000    0.012700    0.028320   -0.021680   -0.000400
C     1.564800    1.212500    0.036000   -0.008860   -0.052000   -0.001020
C     0.318000    2.091900    0.029500    0.006800   -0.026620   -0.000160
O     1.760900   -1.244400    0.000000    0.257560   -0.381780   -0.004700
C    -1.133200   -1.366800   -0.032200    0.016180    0.028760    0.000760
C    -2.475100   -1.392600   -0.070800   -0.013580   -0.008460   -0.000540
H    -1.517000    1.282400   -0.903000    0.007180    0.018300    0.037080
H    -1.534800    1.271900    0.917200    0.008520    0.017340   -0.036840
H     2.183600    1.368700    0.953600   -0.029980    0.037960    0.026920
H     2.209300    1.389400   -0.859800   -0.028900    0.040940   -0.025560
H     0.294800    2.751600   -0.871100    0.003560   -0.006520    0.023000
H     0.278600    2.741700    0.936600    0.004080   -0.006460   -0.023200
H    -0.528800   -2.298600   -0.030200   -0.030820   -0.017420   -0.000160
H    -3.008000   -2.349600   -0.100700   -0.025060   -0.007460   -0.000680
H    -3.106200   -0.497400   -0.073800    0.005540    0.015200    0.000520
17
11  Energy: -1419.11104  Freq: 1856.70237
N    -0.342800   -0.224100    0.012700    0.130580    0.159860    0.005180
C     1.060300   -0.224100    0.012700   -0.008740    0.017440    0.000940
C    -0.884000    1.123000    0.012700   -0.003880   -0.023960   -0.000220
C     1.564800    1.212500    0.036000   -0.012200   -0.008260   -0.000380
C     0.318000    2.091900    0.029500    0.003380   -0.011940    0.000060
O     1.760900   -1.244400    0.000000    0.003600   -0.002840   -0.000040
C    -1.133200   -1.366800   -0.032200   -0.575760   -0.189680   -0.019320
C    -2.475100   -1.392600   -0.070800    0.424300    0.019420    0.012260
H    -1.517000    1.282400   -0.903000    0.013200    0.005220   -0.010740
H    -1.534800    1.271900    0.917200    0.012580    0.004240    0.010940
H     2.183600    1.368700    0.953600   -0.002600   -0.004040   -0.009680
H     2.209300    1.389400   -0.859800   -0.002800   -0.003580    0.009660
H     0.294800    2.751600   -0.871100   -0.003360   -0.000980    0.012280
H     0.278600    2.741700    0.936600   -0.003200   -0.000860   -0.012380
H    -0.528800   -2.298600   -0.030200    0.003300    0.234460    0.002800
H    -3.008000   -2.349600   -0.100700    0.093520    0.177940    0.005780
H    -3.106200   -0.497400   -0.073800    0.078040   -0.241360   -0.000960
17
12  Energy: -1419.11104  Freq: 1603.68153
N    -0.342800   -0.224100    0.012700   -0.240720   -0.348300   -0.009000
C     1.060300   -0.224100    0.012700    0.154740    0.096220    0.001800
C    -0.884000    1.123000    0.012700   -0.021260    0.157860    0.001040
C     1.564800    1.212500    0.036000    0.015540   -0.014640   -0.000260
C     0.318000    2.091900    0.029500    0.010200    0.022100    0.000380
O     1.760900   -1.244400    0.000000    0.004640   -0.026800   -0.000400
C    -1.133200   -1.366800   -0.032200   -0.067700    0.198140    0.002680
C    -2.475100   -1.392600   -0.070800    0.221080   -0.004640    0.006240
H    -1.517000    1.282400   -0.903000   -0.038800   -0.161340   -0.027420
H    -1.534800    1.271900    0.917200   -0.040780   -0.156240    0.022780
H     2.183600    1.368700    0.953600   -0.014040   -0.040640    0.040760
H     2.209300    1.389400   -0.859800   -0.012080   -0.040260   -0.042560
H     0.294800    2.751600   -0.871100   -0.073120   -0.028880   -0.041780
H     0.278600    2.741700    0.936600   -0.073960   -0.028580    0.039620
H    -0.528800   -2.298600   -0.030200    0.029180    0.233520    0.004900
H    -3.008000   -2.349600   -0.100700   -0.185540    0.249100   -0.002580
H    -3.106200   -0.497400   -0.073800   -0.044800   -0.183400   -0.003820
17
13  Energy: -1419.11104  Freq: 1505.65348
N    -0.342800   -0.224100    0.012700   -0.323060    0.234600   -0.000600
C     1.060300   -0.224100    0.012700    0.218780    0.117980    0.001640
C    -0.884000    1.123000    0.012700    0.146780   -0.166880    0.001600
C     1.564800    1.212500    0.036000   -0.056080   -0.028040   -0.000460
C     0.318000    2.091900    0.029500   -0.027500   -0.002260   -0.000520
O     1.760900   -1.244400    0.000000    0.042140   -0.056400   -0.000700
C    -1.133200   -1.366800   -0.032200    0.023020   -0.057820   -0.000200
C    -2.475100   -1.392600   -0.070800    0.020180    0.015200    0.000820
H    -1.517000    1.282400   -0.903000   -0.017680   -0.236220    0.059060
H    -1.534800    1.271900    0.917200   -0.017300   -0.231740   -0.060840
H     2.183600    1.368700    0.953600    0.034080   -0.126540   -0.023940
H     2.209300    1.389400   -0.859800    0.031560   -0.130580    0.020880
H     0.294800    2.751600   -0.871100    0.112380    0.065920    0.047740
H     0.278600    2.741700    0.936600    0.112000    0.065540   -0.044780
H    -0.528800   -2.298600   -0.030200   -0.405560   -0.305460   -0.015960
H    -3.008000   -2.349600   -0.100700    0.080060   -0.018500    0.002120
H    -3.106200   -0.497400   -0.073800    0.015600    0.004480    0.000680
17
14  Energy: -1419.11104  Freq: 1424.53123
N    -0.342800   -0.224100    0.012700   -0.003620    0.016120   -0.000600
C     1.060300   -0.224100    0.012700   -0.062420   -0.044320   -0.000960
C    -0.884000    1.123000    0.012700    0.030600   -0.133620   -0.000260
C     1.564800    1.212500    0.036000    0.066660   -0.002720    0.000900
C     0.318000    2.091900    0.029500   -0.074160    0.087220   -0.000800
O     1.760900   -1.244400    0.000000    0.001760    0.009160    0.000160
C    -1.133200   -1.366800   -0.032200    0.053860    0.052920    0.002280
C    -2.475100   -1.392600   -0.070800    0.082240   -0.007460    0.001880
H    -1.517000    1.282400   -0.903000   -0.067080    0.320180    0.131360
H    -1.534800    1.271900    0.917200   -0.065920    0.318080   -0.129180
H     2.183600    1.368700    0.953600   -0.108100    0.059140    0.088280
H     2.209300    1.389400   -0.859800   -0.105260    0.062260   -0.089560
H     0.294800    2.751600   -0.871100    0.232160   -0.211340   -0.201700
H     0.278600    2.741700    0.936600    0.228700   -0.216620    0.204460
H    -0.528800   -2.298600   -0.030200   -0.149920   -0.081240   -0.005560
H    -3.008000   -2.349600   -0.100700   -0.589440    0.356040   -0.010360
H    -3.106200   -0.497400   -0.073800   -0.506240   -0.403720   -0.018200
17
15  Energy: -1419.11104  Freq: 1414.93173
N    -0.342800   -0.224100    0.012700    0.023920   -0.003940   -0.000120
C     1.060300   -0.224100    0.012700   -0.029300   -0.020720   -0.000340
C    -0.884000    1.123000    0.012700    0.037840    0.003100   -0.000040
C     1.564800    1.212500    0.036000   -0.052280    0.037440   -0.000700
C     0.318000    2.091900    0.029500    0.016160   -0.133040    0.000240
O     1.760900   -1.244400    0.000000   -0.005940    0.007080    0.000060
C    -1.133200   -1.366800   -0.032200    0.032540    0.018700    0.001520
C    -2.475100   -1.392600   -0.070800    0.034940   -0.002220    0.000420
H    -1.517000    1.282400   -0.903000   -0.219320    0.014620    0.164980
H    -1.534800    1.271900    0.917200   -0.215140    0.015680   -0.169080
H     2.183600    1.368700    0.953600    0.216580   -0.038260   -0.155500
H     2.209300    1.389400   -0.859800    0.212480   -0.041280    0.160380
H     0.294800    2.751600   -0.871100   -0.012880    0.594020    0.488140
H     0.278600    2.741700    0.936600   -0.005060    0.604900   -0.483920
H    -0.528800   -2.298600   -0.030200   -0.022920   -0.020340   -0.001380
H    -3.008000   -2.349600   -0.100700   -0.351360    0.205540   -0.005320
H    -3.106200   -0.497400   -0.073800   -0.316280   -0.239720   -0.010980
17
16  Energy: -1419.11104  Freq: 1400.47087
N    -0.342800   -0.224100    0.012700   -0.000940    0.055060    0.000920
C     1.060300   -0.224100    0.012700    0.012660    0.009560    0.000240
C    -0.884000    1.123000    0.012700   -0.125940    0.029340   -0.000420
C     1.564800    1.212500    0.036000   -0.000840   -0.004540    0.000080
C     0.318000    2.091900    0.029500    0.026160   -0.027460   -0.000180
O     1.760900   -1.244400    0.000000    0.007520   -0.009680   -0.000020
C    -1.133200   -1.366800   -0.032200    0.043040   -0.027240   -0.000500
C    -2.475100   -1.392600   -0.070800    0.011920    0.007580    0.001520
H    -1.517000    1.282400   -0.903000    0.709800   -0.195160   -0.568560
H    -1.534800    1.271900    0.917200    0.692180   -0.203440    0.576960
H     2.183600    1.368700    0.953600   -0.022040   -0.019680    0.019020
H     2.209300    1.389400   -0.859800   -0.022140   -0.018360   -0.020120
H     0.294800    2.751600   -0.871100   -0.126960    0.071360    0.073640
H     0.278600    2.741700    0.936600   -0.126620    0.071780   -0.075600
H    -0.528800   -2.298600   -0.030200   -0.064980   -0.093340   -0.001900
H    -3.008000   -2.349600   -0.100700   -0.357920    0.199980   -0.009060
H    -3.106200   -0.497400   -0.073800   -0.394580   -0.272840   -0.015460
17
17  Energy: -1419.11104  Freq: 1390.13867
N    -0.342800   -0.224100    0.012700   -0.019980   -0.009660   -0.000600
C     1.060300   -0.224100    0.012700   -0.007140   -0.006680   -0.000100
C    -0.884000    1.123000    0.012700   -0.019360   -0.040040   -0.000540
C     1.564800    1.212500    0.036000    0.163680    0.009760    0.001860
C     0.318000    2.091900    0.029500   -0.044260   -0.033460   -0.000160
O     1.760900   -1.244400    0.000000    0.000800    0.006440    0.000080
C    -1.133200   -1.366800   -0.032200   -0.016580    0.017020   -0.000140
C    -2.475100   -1.392600   -0.070800    0.000600   -0.004000    0.000060
H    -1.517000    1.282400   -0.903000    0.046560    0.066400   -0.029360
H    -1.534800    1.271900    0.917200    0.046200    0.065900    0.031020
H     2.183600    1.368700    0.953600   -0.673860   -0.106180    0.540680
H     2.209300    1.389400   -0.859800   -0.656320   -0.093480   -0.561320
H     0.294800    2.751600   -0.871100    0.135300    0.363900    0.273180
H     0.278600    2.741700    0.936600    0.139640    0.369460   -0.267520
H    -0.528800   -2.298600   -0.030200   -0.016020    0.017380   -0.000160
H    -3.008000   -2.349600   -0.100700    0.153160   -0.082520    0.002580
H    -3.106200   -0.497400   -0.073800    0.173280    0.115340    0.006180
17
18  Energy: -1419.11104  Freq: 1365.85028
N    -0.342800   -0.224100    0.012700   -0.025840   -0.050680   -0.001800
C     1.060300   -0.224100    0.012700   -0.017520   -0.014360   -0.000200
C    -0.884000    1.123000    0.012700   -0.039320   -0.102480   -0.000820
C     1.564800    1.212500    0.036000    0.017320    0.010920    0.000240
C     0.318000    2.091900    0.029500   -0.150840    0.017900   -0.001520
O     1.760900   -1.244400    0.000000    0.003760   -0.003240   -0.000020
C    -1.133200   -1.366800   -0.032200   -0.029740    0.074720    0.000060
C    -2.475100   -1.392600   -0.070800    0.020320   -0.017500    0.001000
H    -1.517000    1.282400   -0.903000    0.321460    0.340900   -0.164140
H    -1.534800    1.271900    0.917200    0.315380    0.337280    0.172660
H     2.183600    1.368700    0.953600    0.359980   -0.027000   -0.217540
H     2.209300    1.389400   -0.859800    0.352860   -0.030040    0.226420
H     0.294800    2.751600   -0.871100    0.390460    0.177440    0.100500
H     0.278600    2.741700    0.936600    0.391600    0.178680   -0.092240
H    -0.528800   -2.298600   -0.030200   -0.044660    0.060540    0.000440
H    -3.008000   -2.349600   -0.100700    0.246380   -0.126880    0.002840
H    -3.106200   -0.497400   -0.073800    0.346640    0.212140    0.011260
17
19  Energy: -1419.11104  Freq: 1356.95803
N    -0.342800   -0.224100    0.012700   -0.012000   -0.005500   -0.000460
C     1.060300   -0.224100    0.012700    0.043080    0.034320    0.000500
C    -0.884000    1.123000    0.012700   -0.066660   -0.126460   -0.001220
C     1.564800    1.212500    0.036000    0.009800   -0.231900   -0.002060
C     0.318000    2.091900    0.029500    0.115380    0.092260    0.001420
O     1.760900   -1.244400    0.000000   -0.013620    0.027360    0.000340
C    -1.133200   -1.366800   -0.032200   -0.004140    0.034640    0.000600
C    -2.475100   -1.392600   -0.070800    0.006860   -0.010120    0.000040
H    -1.517000    1.282400   -0.903000    0.014460    0.309960    0.024720
H    -1.534800    1.271900    0.917200    0.013220    0.306220   -0.021200
H     2.183600    1.368700    0.953600   -0.042340    0.528460   -0.083300
H     2.209300    1.389400   -0.859800   -0.047220    0.529460    0.093820
H     0.294800    2.751600   -0.871100   -0.433780    0.203980    0.110480
H     0.278600    2.741700    0.936600   -0.433180    0.205920   -0.117240
H    -0.528800   -2.298600   -0.030200   -0.066180   -0.004320   -0.001760
H    -3.008000   -2.349600   -0.100700    0.039100   -0.021980    0.000440
H    -3.106200   -0.497400   -0.073800    0.095640    0.054160    0.003500
17
20  Energy: -1419.11104  Freq: 1307.18174
N    -0.342800   -0.224100    0.012700   -0.025560   -0.011040    0.000680
C     1.060300   -0.224100    0.012700    0.113660    0.081720    0.001960
C    -0.884000    1.123000    0.012700    0.020560   -0.019240    0.000000
C     1.564800    1.212500    0.036000    0.013600   -0.087420   -0.001120
C     0.318000    2.091900    0.029500   -0.087960    0.030120   -0.000420
O     1.760900   -1.244400    0.000000   -0.000220   -0.007860   -0.000140
C    -1.133200   -1.366800   -0.032200   -0.012660   -0.138740   -0.002080
C    -2.475100   -1.392600   -0.070800   -0.103700    0.093420   -0.001240
H    -1.517000    1.282400   -0.903000    0.017240    0.143480    0.023880
H    -1.534800    1.271900    0.917200    0.015520    0.135080   -0.021940
H     2.183600    1.368700    0.953600    0.015880   -0.061540   -0.001440
H     2.209300    1.389400   -0.859800    0.017460   -0.062720    0.000660
H     0.294800    2.751600   -0.871100    0.113900    0.058280    0.019660
H     0.278600    2.741700    0.936600    0.112800    0.060780   -0.018500
H    -0.528800   -2.298600   -0.030200    1.199940    0.644500    0.041540
H    -3.008000   -2.349600   -0.100700    0.000340    0.010980   -0.000580
H    -3.106200   -0.497400   -0.073800   -0.461060   -0.172180   -0.015960
17
21  Energy: -1419.11104  Freq: 1293.5655
N    -0.342800   -0.224100    0.012700   -0.001380   -0.014120   -0.000140
C     1.060300   -0.224100    0.012700    0.069680    0.025200    0.001160
C    -0.884000    1.123000    0.012700   -0.102220   -0.135500   -0.001740
C     1.564800    1.212500    0.036000   -0.128720    0.167720    0.000940
C     0.318000    2.091900    0.029500    0.187500   -0.022180    0.000760
O     1.760900   -1.244400    0.000000    0.009340   -0.033880   -0.000560
C    -1.133200   -1.366800   -0.032200   -0.004480    0.032140    0.000440
C    -2.475100   -1.392600   -0.070800   -0.001960   -0.002100    0.000000
H    -1.517000    1.282400   -0.903000    0.033060    0.512560    0.028300
H    -1.534800    1.271900    0.917200    0.029600    0.501940   -0.023140
H     2.183600    1.368700    0.953600   -0.061560   -0.515840    0.087500
H     2.209300    1.389400   -0.859800   -0.062340   -0.513060   -0.101940
H     0.294800    2.751600   -0.871100   -0.228320   -0.076360   -0.029080
H     0.278600    2.741700    0.936600   -0.225760   -0.078700    0.024100
H    -0.528800   -2.298600   -0.030200    0.108160    0.104180    0.004840
H    -3.008000   -2.349600   -0.100700    0.008120   -0.003680    0.000020
H    -3.106200   -0.497400   -0.073800    0.033660    0.025220    0.001460
17
22  Energy: -1419.11104  Freq: 1232.25035
N    -0.342800   -0.224100    0.012700   -0.073460    0.012440   -0.002040
C     1.060300   -0.224100    0.012700   -0.091000   -0.083960   -0.001740
C    -0.884000    1.123000    0.012700   -0.050000   -0.128720   -0.001520
C     1.564800    1.212500    0.036000   -0.061200    0.110340   -0.000040
C     0.318000    2.091900    0.029500    0.168420    0.002060    0.002460
O     1.760900   -1.244400    0.000000    0.022100   -0.021560   -0.000320
C    -1.133200   -1.366800   -0.032200   -0.008900    0.063440    0.000580
C    -2.475100   -1.392600   -0.070800    0.016140    0.006640    0.000800
H    -1.517000    1.282400   -0.903000   -0.029260   -0.369760   -0.048380
H    -1.534800    1.271900    0.917200   -0.026480   -0.360260    0.044020
H     2.183600    1.368700    0.953600   -0.093720    0.427400   -0.029680
H     2.209300    1.389400   -0.859800   -0.092440    0.426100    0.037540
H     0.294800    2.751600   -0.871100    0.370400    0.006100    0.001240
H     0.278600    2.741700    0.936600    0.369480    0.008740    0.005320
H    -0.528800   -2.298600   -0.030200    0.403920    0.324860    0.015760
H    -3.008000   -2.349600   -0.100700    0.014680    0.015440    0.000420
H    -3.106200   -0.497400   -0.073800    0.069840    0.050480    0.000820
17
23  Energy: -1419.11104  Freq: 1166.71016
N    -0.342800   -0.224100    0.012700   -0.008820    0.002560    0.020400
C     1.060300   -0.224100    0.012700   -0.012700   -0.010480    0.012560
C    -0.884000    1.123000    0.012700    0.006820   -0.004660    0.039360
C     1.564800    1.212500    0.036000    0.012700    0.004960    0.110500
C     0.318000    2.091900    0.029500   -0.002000    0.006620   -0.182640
O     1.760900   -1.244400    0.000000    0.003320   -0.001840   -0.000420
C    -1.133200   -1.366800   -0.032200   -0.000240    0.003800    0.001240
C    -2.475100   -1.392600   -0.070800    0.002700    0.001260   -0.001260
H    -1.517000    1.282400   -0.903000    0.221580    0.529240   -0.029600
H    -1.534800    1.271900    0.917200   -0.216880   -0.562700   -0.040720
H     2.183600    1.368700    0.953600    0.381620   -0.460180   -0.076100
H     2.209300    1.389400   -0.859800   -0.343560    0.436580   -0.073760
H     0.294800    2.751600   -0.871100   -0.344060    0.325960    0.082780
H     0.278600    2.741700    0.936600    0.248480   -0.314740    0.080680
H    -0.528800   -2.298600   -0.030200    0.024020    0.019160    0.002900
H    -3.008000   -2.349600   -0.100700    0.006840   -0.000800    0.003280
H    -3.106200   -0.497400   -0.073800    0.005120    0.003240    0.014980
17
24  Energy: -1419.11104  Freq: 1162.68565
N    -0.342800   -0.224100    0.012700   -0.100240    0.042360   -0.004560
C     1.060300   -0.224100    0.012700   -0.151080   -0.122940   -0.003280
C    -0.884000    1.123000    0.012700    0.097740   -0.065860   -0.002100
C     1.564800    1.212500    0.036000    0.164960    0.070280   -0.006180
C     0.318000    2.091900    0.029500   -0.055440    0.053980    0.014980
O     1.760900   -1.244400    0.000000    0.040060   -0.021280   -0.000180
C    -1.133200   -1.366800   -0.032200   -0.001920    0.054700   -0.000040
C    -2.475100   -1.392600   -0.070800    0.032340    0.009140    0.001820
H    -1.517000    1.282400   -0.903000    0.053360   -0.179020   -0.006240
H    -1.534800    1.271900    0.917200    0.091420   -0.064920    0.010060
H     2.183600    1.368700    0.953600    0.187740   -0.153500   -0.005300
H     2.209300    1.389400   -0.859800    0.245020   -0.217340    0.019560
H     0.294800    2.751600   -0.871100   -0.625300    0.001360   -0.006600
H     0.278600    2.741700    0.936600   -0.668680    0.055720   -0.018780
H    -0.528800   -2.298600   -0.030200    0.311160    0.252840    0.012520
H    -3.008000   -2.349600   -0.100700    0.043620    0.009800   -0.000320
H    -3.106200   -0.497400   -0.073800    0.086960    0.052620   -0.000780
17
25  Energy: -1419.11104  Freq: 1153.3677
N    -0.342800   -0.224100    0.012700    0.000200    0.000040   -0.032820
C     1.060300   -0.224100    0.012700   -0.000720   -0.000960    0.038680
C    -0.884000    1.123000    0.012700   -0.001600   -0.000260    0.160060
C     1.564800    1.212500    0.036000    0.000540    0.001220   -0.059420
C     0.318000    2.091900    0.029500    0.001320    0.000260   -0.081160
O     1.760900   -1.244400    0.000000    0.000180    0.000000   -0.004260
C    -1.133200   -1.366800   -0.032200    0.000280   -0.000940   -0.009080
C    -2.475100   -1.392600   -0.070800   -0.000120    0.000660    0.000240
H    -1.517000    1.282400   -0.903000    0.305600   -0.115540   -0.093640
H    -1.534800    1.271900    0.917200   -0.307520    0.119240   -0.100900
H     2.183600    1.368700    0.953600   -0.005780   -0.250100   -0.009000
H     2.209300    1.389400   -0.859800    0.005080    0.250560   -0.003400
H     0.294800    2.751600   -0.871100    0.916840    0.203940    0.057780
H     0.278600    2.741700    0.936600   -0.916820   -0.203700    0.038460
H    -0.528800   -2.298600   -0.030200   -0.001160   -0.001800    0.031720
H    -3.008000   -2.349600   -0.100700    0.003420   -0.001660    0.007480
H    -3.106200   -0.497400   -0.073800   -0.002020   -0.000920    0.007560
17
26  Energy: -1419.11104  Freq: 1118.83448
N    -0.342800   -0.224100    0.012700   -0.007620   -0.000560    0.060600
C     1.060300   -0.224100    0.012700   -0.004080   -0.004360   -0.010040
C    -0.884000    1.123000    0.012700    0.015300    0.005360   -0.057660
C     1.564800    1.212500    0.036000   -0.003260    0.007140   -0.066240
C     0.318000    2.091900    0.029500   -0.003320   -0.016940    0.045200
O     1.760900   -1.244400    0.000000    0.000860   -0.000660   -0.000540
C    -1.133200   -1.366800   -0.032200    0.000280    0.000780    0.008620
C    -2.475100   -1.392600   -0.070800    0.002700    0.002280   -0.003660
H    -1.517000    1.282400   -0.903000    0.047500    0.908860    0.090400
H    -1.534800    1.271900    0.917200   -0.007000   -0.855540    0.083320
H     2.183600    1.368700    0.953600   -0.259420    0.397920    0.046180
H     2.209300    1.389400   -0.859800    0.233780   -0.332080    0.044560
H     0.294800    2.751600   -0.871100    0.298460   -0.119280   -0.052320
H     0.278600    2.741700    0.936600   -0.329660    0.087900   -0.054980
H    -0.528800   -2.298600   -0.030200    0.005700    0.004040   -0.022680
H    -3.008000   -2.349600   -0.100700    0.013560   -0.004400    0.008240
H    -3.106200   -0.497400   -0.073800   -0.001340   -0.001060    0.021900
17
27  Energy: -1419.11104  Freq: 1112.75077
N    -0.342800   -0.224100    0.012700    0.067320    0.004920    0.006780
C     1.060300   -0.224100    0.012700    0.028620    0.034440    0.002220
C    -0.884000    1.123000    0.012700   -0.184860   -0.073060   -0.008800
C     1.564800    1.212500    0.036000    0.083840   -0.069600   -0.006940
C     0.318000    2.091900    0.029500    0.034500    0.232400    0.007160
O     1.760900   -1.244400    0.000000   -0.003320    0.002060   -0.000440
C    -1.133200   -1.366800   -0.032200   -0.007320    0.011080    0.001540
C    -2.475100   -1.392600   -0.070800   -0.023940   -0.035720   -0.003280
H    -1.517000    1.282400   -0.903000   -0.283240   -0.364580    0.023080
H    -1.534800    1.271900    0.917200   -0.273360   -0.501060   -0.013500
H     2.183600    1.368700    0.953600    0.181340   -0.422660   -0.008420
H     2.209300    1.389400   -0.859800    0.222820   -0.464340    0.012500
H     0.294800    2.751600   -0.871100    0.166020    0.192260    0.000420
H     0.278600    2.741700    0.936600    0.105720    0.218880   -0.008980
H    -0.528800   -2.298600   -0.030200   -0.060220   -0.022120   -0.005640
H    -3.008000   -2.349600   -0.100700   -0.168280    0.049880    0.002640
H    -3.106200   -0.497400   -0.073800    0.050540    0.026480    0.007160
17
28  Energy: -1419.11104  Freq: 1085.24677
N    -0.342800   -0.224100    0.012700   -0.031280   -0.022460   -0.011220
C     1.060300   -0.224100    0.012700   -0.009920   -0.024560   -0.137260
C    -0.884000    1.123000    0.012700   -0.056140    0.020280    0.096480
C     1.564800    1.212500    0.036000    0.040000    0.038520    0.119360
C     0.318000    2.091900    0.029500    0.016720    0.030580   -0.083800
O     1.760900   -1.244400    0.000000    0.020760   -0.027400    0.019620
C    -1.133200   -1.366800   -0.032200    0.010340   -0.065220    0.002500
C    -2.475100   -1.392600   -0.070800    0.010380    0.064320    0.004960
H    -1.517000    1.282400   -0.903000    0.168640   -0.033880   -0.085460
H    -1.534800    1.271900    0.917200   -0.283320    0.157860   -0.113540
H     2.183600    1.368700    0.953600    0.110260    0.735080   -0.078220
H     2.209300    1.389400   -0.859800   -0.003460   -0.612720   -0.067120
H     0.294800    2.751600   -0.871100   -0.026600    0.264200    0.112800
H     0.278600    2.741700    0.936600    0.051860   -0.186660    0.096360
H    -0.528800   -2.298600   -0.030200   -0.104440   -0.135880   -0.005560
H    -3.008000   -2.349600   -0.100700    0.262460   -0.093160   -0.022560
H    -3.106200   -0.497400   -0.073800   -0.205840   -0.109380   -0.019120
17
29  Energy: -1419.11104  Freq: 1084.01398
N    -0.342800   -0.224100    0.012700   -0.068680   -0.046380    0.004940
C     1.060300   -0.224100    0.012700   -0.020800   -0.056240    0.068180
C    -0.884000    1.123000    0.012700   -0.108840    0.045820   -0.050260
C     1.564800    1.212500    0.036000    0.082980    0.085200   -0.058960
C     0.318000    2.091900    0.029500    0.031480    0.056000    0.045120
O     1.760900   -1.244400    0.000000    0.043020   -0.055940   -0.010760
C    -1.133200   -1.366800   -0.032200    0.022060   -0.135580   -0.003180
C    -2.475100   -1.392600   -0.070800    0.022020    0.134460    0.000040
H    -1.517000    1.282400   -0.903000   -0.227280    0.185600    0.072920
H    -1.534800    1.271900    0.917200    0.004940    0.094440    0.027320
H     2.183600    1.368700    0.953600    0.070120   -0.202440    0.007780
H     2.209300    1.389400   -0.859800    0.131480    0.475500    0.073780
H     0.294800    2.751600   -0.871100    0.042760   -0.047300   -0.042280
H     0.278600    2.741700    0.936600    0.009820    0.190300   -0.065140
H    -0.528800   -2.298600   -0.030200   -0.220860   -0.285060   -0.008100
H    -3.008000   -2.349600   -0.100700    0.545780   -0.195500    0.028500
H    -3.106200   -0.497400   -0.073800   -0.429640   -0.228360   -0.003660
17
30  Energy: -1419.11104  Freq: 1008.37707
N    -0.342800   -0.224100    0.012700    0.000880   -0.000880    0.001220
C     1.060300   -0.224100    0.012700   -0.000540    0.000520   -0.002920
C    -0.884000    1.123000    0.012700    0.000000   -0.000540   -0.007000
C     1.564800    1.212500    0.036000   -0.000580   -0.000800   -0.001340
C     0.318000    2.091900    0.029500    0.000840    0.001860    0.001540
O     1.760900   -1.244400    0.000000   -0.000680    0.000600    0.001000
C    -1.133200   -1.366800   -0.032200    0.001740   -0.000100   -0.038120
C    -2.475100   -1.392600   -0.070800   -0.006460   -0.002620    0.258440
H    -1.517000    1.282400   -0.903000   -0.016040    0.023320    0.008320
H    -1.534800    1.271900    0.917200    0.006780   -0.028640    0.003600
H     2.183600    1.368700    0.953600    0.010400   -0.030700   -0.003720
H     2.209300    1.389400   -0.859800   -0.010320    0.023220   -0.003800
H     0.294800    2.751600   -0.871100    0.024300   -0.006820   -0.006260
H     0.278600    2.741700    0.936600   -0.020700    0.010700   -0.006820
H    -0.528800   -2.298600   -0.030200    0.002500    0.000000   -0.255480
H    -3.008000   -2.349600   -0.100700    0.034160    0.015960   -1.073200
H    -3.106200   -0.497400   -0.073800    0.027160    0.015600   -1.204620
17
31  Energy: -1419.11104  Freq: 949.25478
N    -0.342800   -0.224100    0.012700   -0.001660    0.003420   -0.016260
C     1.060300   -0.224100    0.012700    0.004480   -0.001480   -0.032560
C    -0.884000    1.123000    0.012700   -0.005040    0.005060   -0.036680
C     1.564800    1.212500    0.036000    0.004760    0.004260    0.037560
C     0.318000    2.091900    0.029500   -0.001400   -0.002040   -0.003960
O     1.760900   -1.244400    0.000000    0.003580   -0.005200    0.007060
C    -1.133200   -1.366800   -0.032200   -0.007680   -0.006420    0.231380
C    -2.475100   -1.392600   -0.070800   -0.000360   -0.003340   -0.077820
H    -1.517000    1.282400   -0.903000   -0.136280   -0.010720    0.061120
H    -1.534800    1.271900    0.917200    0.130180    0.030920    0.065380
H     2.183600    1.368700    0.953600    0.134900   -0.006900   -0.058880
H     2.209300    1.389400   -0.859800   -0.125540    0.033920   -0.060420
H     0.294800    2.751600   -0.871100    0.129460    0.015500    0.006200
H     0.278600    2.741700    0.936600   -0.133280   -0.019340    0.003860
H    -0.528800   -2.298600   -0.030200    0.040300    0.021500   -1.360300
H    -3.008000   -2.349600   -0.100700   -0.033700    0.003500    0.336660
H    -3.106200   -0.497400   -0.073800    0.022480    0.013540   -0.285080
17
32  Energy: -1419.11104  Freq: 938.73201
N    -0.342800   -0.224100    0.012700   -0.046460    0.070720    0.003520
C     1.060300   -0.224100    0.012700    0.111460   -0.043840    0.002740
C    -0.884000    1.123000    0.012700   -0.129660    0.118880    0.003200
C     1.564800    1.212500    0.036000    0.120560    0.101620   -0.000520
C     0.318000    2.091900    0.029500   -0.027700   -0.022380   -0.000740
O     1.760900   -1.244400    0.000000    0.083960   -0.120060   -0.002160
C    -1.133200   -1.366800   -0.032200   -0.036720   -0.073100   -0.009940
C    -2.475100   -1.392600   -0.070800   -0.069480   -0.128180   -0.000020
H    -1.517000    1.282400   -0.903000   -0.143720    0.220960    0.026980
H    -1.534800    1.271900    0.917200   -0.162860    0.222860   -0.035260
H     2.183600    1.368700    0.953600    0.082100    0.282280   -0.010660
H     2.209300    1.389400   -0.859800    0.104380    0.281660    0.030640
H     0.294800    2.751600   -0.871100   -0.028880   -0.013560    0.002060
H     0.278600    2.741700    0.936600   -0.009140   -0.017180    0.000560
H    -0.528800   -2.298600   -0.030200    0.099100    0.022740    0.048940
H    -3.008000   -2.349600   -0.100700   -0.662240    0.233340   -0.030880
H    -3.106200   -0.497400   -0.073800    0.410060    0.249920    0.015780
17
33  Energy: -1419.11104  Freq: 922.0376
N    -0.342800   -0.224100    0.012700    0.001300    0.000420   -0.060460
C     1.060300   -0.224100    0.012700   -0.001620   -0.000720    0.110120
C    -0.884000    1.123000    0.012700   -0.000400   -0.002100    0.125360
C     1.564800    1.212500    0.036000    0.000580   -0.000060   -0.134560
C     0.318000    2.091900    0.029500    0.000720    0.000560   -0.004480
O     1.760900   -1.244400    0.000000   -0.000920    0.001960   -0.019220
C    -1.133200   -1.366800   -0.032200   -0.000820   -0.000300    0.038880
C    -2.475100   -1.392600   -0.070800    0.000540    0.000940   -0.010320
H    -1.517000    1.282400   -0.903000    0.480600    0.024220   -0.238880
H    -1.534800    1.271900    0.917200   -0.476520   -0.029120   -0.249260
H     2.183600    1.368700    0.953600   -0.464420    0.005380    0.215900
H     2.209300    1.389400   -0.859800    0.457760   -0.017660    0.228800
H     0.294800    2.751600   -0.871100   -0.398820   -0.008620   -0.000460
H     0.278600    2.741700    0.936600    0.400300    0.009120    0.006960
H    -0.528800   -2.298600   -0.030200    0.005880    0.003340   -0.289160
H    -3.008000   -2.349600   -0.100700    0.003780   -0.003440    0.069220
H    -3.106200   -0.497400   -0.073800   -0.000060   -0.000080   -0.087500
17
34  Energy: -1419.11104  Freq: 809.5144
N    -0.342800   -0.224100    0.012700    0.000400   -0.000080   -0.016120
C     1.060300   -0.224100    0.012700    0.000000   -0.000180   -0.086720
C    -0.884000    1.123000    0.012700    0.001420    0.001260    0.062200
C     1.564800    1.212500    0.036000   -0.002560   -0.000220    0.053040
C     0.318000    2.091900    0.029500   -0.000820    0.002900    0.108960
O     1.760900   -1.244400    0.000000    0.000600   -0.001560    0.017480
C    -1.133200   -1.366800   -0.032200   -0.000420   -0.001480    0.004260
C    -2.475100   -1.392600   -0.070800   -0.000340   -0.001580   -0.002880
H    -1.517000    1.282400   -0.903000    0.422040    0.069740   -0.244860
H    -1.534800    1.271900    0.917200   -0.415420   -0.065340   -0.255000
H     2.183600    1.368700    0.953600    0.356840   -0.079980   -0.199720
H     2.209300    1.389400   -0.859800   -0.356460    0.084260   -0.208920
H     0.294800    2.751600   -0.871100    0.020200   -0.632760   -0.403760
H     0.278600    2.741700    0.936600   -0.009720    0.639560   -0.394460
H    -0.528800   -2.298600   -0.030200    0.000440   -0.000980   -0.010080
H    -3.008000   -2.349600   -0.100700   -0.004440    0.001400   -0.014720
H    -3.106200   -0.497400   -0.073800    0.003680    0.001680    0.023260
17
35  Energy: -1419.11104  Freq: 714.51251
N    -0.342800   -0.224100    0.012700   -0.008660    0.076900   -0.001220
C     1.060300   -0.224100    0.012700    0.018560    0.109460   -0.001900
C    -0.884000    1.123000    0.012700   -0.180200   -0.071560   -0.001760
C     1.564800    1.212500    0.036000    0.201500   -0.038760    0.001580
C     0.318000    2.091900    0.029500    0.001420   -0.293820   -0.000660
O     1.760900   -1.244400    0.000000   -0.039260    0.094880    0.002140
C    -1.133200   -1.366800   -0.032200    0.006120    0.118980    0.003380
C    -2.475100   -1.392600   -0.070800    0.010520    0.030720    0.000540
H    -1.517000    1.282400   -0.903000   -0.206600   -0.064340    0.012680
H    -1.534800    1.271900    0.917200   -0.218520   -0.067100   -0.025840
H     2.183600    1.368700    0.953600    0.221040    0.000820   -0.017440
H     2.209300    1.389400   -0.859800    0.209960    0.008780    0.015580
H     0.294800    2.751600   -0.871100   -0.005320   -0.340020   -0.033060
H     0.278600    2.741700    0.936600   -0.005800   -0.323720    0.017780
H    -0.528800   -2.298600   -0.030200    0.014480    0.121560    0.006340
H    -3.008000   -2.349600   -0.100700    0.205040   -0.083760   -0.005220
H    -3.106200   -0.497400   -0.073800   -0.161060   -0.099140   -0.002020
17
36  Energy: -1419.11104  Freq: 639.31707
N    -0.342800   -0.224100    0.012700   -0.002780    0.149760    0.004920
C     1.060300   -0.224100    0.012700   -0.002180   -0.183520    0.003780
C    -0.884000    1.123000    0.012700   -0.134360    0.125160    0.000820
C     1.564800    1.212500    0.036000   -0.165760   -0.185320   -0.002540
C     0.318000    2.091900    0.029500   -0.094560   -0.022020   -0.000900
O     1.760900   -1.244400    0.000000    0.187240   -0.089000   -0.002720
C    -1.133200   -1.366800   -0.032200    0.073500    0.178980   -0.010800
C    -2.475100   -1.392600   -0.070800    0.099100    0.044080    0.006540
H    -1.517000    1.282400   -0.903000   -0.159260    0.080460    0.008080
H    -1.534800    1.271900    0.917200   -0.160260    0.081020   -0.008320
H     2.183600    1.368700    0.953600   -0.171960   -0.173280    0.000580
H     2.209300    1.389400   -0.859800   -0.184880   -0.186360   -0.018440
H     0.294800    2.751600   -0.871100    0.021600   -0.017820   -0.001200
H     0.278600    2.741700    0.936600    0.023200   -0.015220   -0.000340
H    -0.528800   -2.298600   -0.030200    0.137360    0.211340    0.005940
H    -3.008000   -2.349600   -0.100700    0.290180   -0.067840    0.088460
H    -3.106200   -0.497400   -0.073800   -0.057040   -0.072600   -0.062860
17
37  Energy: -1419.11104  Freq: 632.86493
N    -0.342800   -0.224100    0.012700    0.003900    0.010800   -0.099520
C     1.060300   -0.224100    0.012700    0.002860   -0.012200   -0.010740
C    -0.884000    1.123000    0.012700   -0.006100    0.007340   -0.015600
C     1.564800    1.212500    0.036000   -0.011000   -0.008860   -0.006040
C     0.318000    2.091900    0.029500   -0.006940    0.001300   -0.003320
O     1.760900   -1.244400    0.000000    0.012380   -0.008440    0.000460
C    -1.133200   -1.366800   -0.032200   -0.003880    0.008660    0.232180
C    -2.475100   -1.392600   -0.070800    0.005260    0.002580   -0.054800
H    -1.517000    1.282400   -0.903000   -0.029000    0.023340    0.003400
H    -1.534800    1.271900    0.917200    0.014100   -0.019020    0.003720
H     2.183600    1.368700    0.953600   -0.038380   -0.030860    0.018100
H     2.209300    1.389400   -0.859800    0.012940    0.015820    0.018020
H     0.294800    2.751600   -0.871100    0.003440    0.019800    0.010680
H     0.278600    2.741700    0.936600   -0.006000   -0.016420    0.010180
H    -0.528800   -2.298600   -0.030200    0.005860    0.013820   -0.005900
H    -3.008000   -2.349600   -0.100700    0.055960    0.013980   -1.341600
H    -3.106200   -0.497400   -0.073800   -0.033720   -0.021980    0.970620
17
38  Energy: -1419.11104  Freq: 599.51593
N    -0.342800   -0.224100    0.012700   -0.138700   -0.004880   -0.004540
C     1.060300   -0.224100    0.012700   -0.173580    0.008540   -0.005680
C    -0.884000    1.123000    0.012700   -0.050060    0.064860    0.000180
C     1.564800    1.212500    0.036000   -0.010760   -0.116000   -0.002340
C     0.318000    2.091900    0.029500    0.088740   -0.035240    0.000660
O     1.760900   -1.244400    0.000000    0.018940    0.149740    0.003440
C    -1.133200   -1.366800   -0.032200    0.107200   -0.190280    0.002640
C    -2.475100   -1.392600   -0.070800    0.114160    0.052580    0.002940
H    -1.517000    1.282400   -0.903000   -0.018280    0.158620    0.000000
H    -1.534800    1.271900    0.917200   -0.011280    0.153440    0.008200
H     2.183600    1.368700    0.953600    0.026920   -0.229800   -0.003940
H     2.209300    1.389400   -0.859800    0.033560   -0.221760    0.004600
H     0.294800    2.751600   -0.871100    0.152940   -0.037280   -0.001300
H     0.278600    2.741700    0.936600    0.154460   -0.038780    0.004960
H    -0.528800   -2.298600   -0.030200    0.193080   -0.119280    0.003440
H    -3.008000   -2.349600   -0.100700   -0.266480    0.280620   -0.016980
H    -3.106200   -0.497400   -0.073800    0.459860    0.313520    0.028220
17
39  Energy: -1419.11104  Freq: 556.4619
N    -0.342800   -0.224100    0.012700    0.000760    0.000040    0.127780
C     1.060300   -0.224100    0.012700    0.003820    0.003160   -0.447120
C    -0.884000    1.123000    0.012700   -0.000460    0.000820    0.011740
C     1.564800    1.212500    0.036000   -0.003100   -0.001020   -0.033660
C     0.318000    2.091900    0.029500   -0.002040    0.001360    0.020220
O     1.760900   -1.244400    0.000000    0.001920   -0.005840    0.158120
C    -1.133200   -1.366800   -0.032200   -0.000440    0.005000    0.012980
C    -2.475100   -1.392600   -0.070800    0.000520   -0.000280   -0.000280
H    -1.517000    1.282400   -0.903000    0.042740   -0.026360   -0.025140
H    -1.534800    1.271900    0.917200   -0.043740    0.026040   -0.025880
H     2.183600    1.368700    0.953600   -0.463980   -0.501520    0.392540
H     2.209300    1.389400   -0.859800    0.445660    0.487500    0.416220
H     0.294800    2.751600   -0.871100   -0.037600    0.060200    0.067000
H     0.278600    2.741700    0.936600    0.034280   -0.057320    0.066460
H    -0.528800   -2.298600   -0.030200    0.000420    0.005120    0.003360
H    -3.008000   -2.349600   -0.100700    0.007560   -0.004480   -0.000880
H    -3.106200   -0.497400   -0.073800   -0.006180   -0.005060    0.017780
17
40  Energy: -1419.11104  Freq: 401.11658
N    -0.342800   -0.224100    0.012700    0.080180    0.030720   -0.006500
C     1.060300   -0.224100    0.012700    0.049880    0.027400   -0.001020
C    -0.884000    1.123000    0.012700   -0.064080   -0.047860   -0.000340
C     1.564800    1.212500    0.036000   -0.035400    0.054800    0.001420
C     0.318000    2.091900    0.029500   -0.117660   -0.002240   -0.001080
O     1.760900   -1.244400    0.000000   -0.247820   -0.178520   -0.003400
C    -1.133200   -1.366800   -0.032200    0.199160   -0.033460    0.004140
C    -2.475100   -1.392600   -0.070800    0.204400    0.157180    0.006500
H    -1.517000    1.282400   -0.903000   -0.084220   -0.101580    0.002460
H    -1.534800    1.271900    0.917200   -0.080440   -0.110100   -0.000140
H     2.183600    1.368700    0.953600   -0.063780    0.121300    0.006980
H     2.209300    1.389400   -0.859800   -0.060120    0.125460    0.000040
H     0.294800    2.751600   -0.871100   -0.146000   -0.008320   -0.004020
H     0.278600    2.741700    0.936600   -0.147260   -0.004800   -0.001440
H    -0.528800   -2.298600   -0.030200    0.195300   -0.027060    0.008960
H    -3.008000   -2.349600   -0.100700    0.012780    0.270260    0.007040
H    -3.106200   -0.497400   -0.073800    0.377360    0.284840    0.010060
17
41  Energy: -1419.11104  Freq: 210.88376
N    -0.342800   -0.224100    0.012700   -0.030720    0.044920    0.207760
C     1.060300   -0.224100    0.012700   -0.027380    0.010720    0.037480
C    -0.884000    1.123000    0.012700    0.010240    0.060320   -0.154820
C     1.564800    1.212500    0.036000    0.020960   -0.010060   -0.015420
C     0.318000    2.091900    0.029500    0.043720    0.024460    0.042080
O     1.760900   -1.244400    0.000000   -0.078900   -0.023920   -0.043240
C    -1.133200   -1.366800   -0.032200    0.029900    0.013580   -0.096380
C    -2.475100   -1.392600   -0.070800    0.031020   -0.109900    0.062400
H    -1.517000    1.282400   -0.903000    0.276620   -0.048660   -0.360160
H    -1.534800    1.271900    0.917200   -0.242600    0.215960   -0.365400
H     2.183600    1.368700    0.953600    0.087820   -0.005300   -0.061820
H     2.209300    1.389400   -0.859800   -0.034180   -0.050240   -0.063820
H     0.294800    2.751600   -0.871100    0.105740    0.163580    0.144040
H     0.278600    2.741700    0.936600    0.018720   -0.114840    0.141900
H    -0.528800   -2.298600   -0.030200    0.104120    0.056780   -0.415700
H    -3.008000   -2.349600   -0.100700    0.129460   -0.158980   -0.142000
H    -3.106200   -0.497400   -0.073800   -0.059280   -0.173140    0.407600
17
42  Energy: -1419.11104  Freq: 208.14402
N    -0.342800   -0.224100    0.012700   -0.056080    0.100580   -0.115620
C     1.060300   -0.224100    0.012700   -0.054240    0.023640   -0.020260
C    -0.884000    1.123000    0.012700    0.018760    0.125560    0.091000
C     1.564800    1.212500    0.036000    0.043920   -0.019980    0.006760
C     0.318000    2.091900    0.029500    0.093820    0.053520   -0.020120
O     1.760900   -1.244400    0.000000   -0.159260   -0.050060    0.025720
C    -1.133200   -1.366800   -0.032200    0.048440    0.023180    0.040540
C    -2.475100   -1.392600   -0.070800    0.062080   -0.233580   -0.031100
H    -1.517000    1.282400   -0.903000   -0.118660    0.245060    0.209980
H    -1.534800    1.271900    0.917200    0.180260    0.096740    0.212180
H     2.183600    1.368700    0.953600    0.023480   -0.070400    0.029680
H     2.209300    1.389400   -0.859800    0.085480   -0.047680    0.031320
H     0.294800    2.751600   -0.871100    0.108160   -0.020700   -0.075000
H     0.278600    2.741700    0.936600    0.161620    0.129660   -0.072880
H    -0.528800   -2.298600   -0.030200    0.181760    0.100900    0.193700
H    -3.008000   -2.349600   -0.100700    0.261000   -0.348900    0.071600
H    -3.106200   -0.497400   -0.073800   -0.111100   -0.358320   -0.198500
17
43  Energy: -1419.11104  Freq: 153.92022
N    -0.342800   -0.224100    0.012700    0.002300   -0.001720   -0.076620
C     1.060300   -0.224100    0.012700    0.001780   -0.000540   -0.017920
C    -0.884000    1.123000    0.012700   -0.001460   -0.003480    0.063840
C     1.564800    1.212500    0.036000    0.001100    0.003160   -0.232420
C     0.318000    2.091900    0.029500   -0.004060   -0.001260    0.123700
O     1.760900   -1.244400    0.000000    0.002860   -0.002780    0.214980
C    -1.133200   -1.366800   -0.032200    0.000600    0.001000   -0.110220
C    -2.475100   -1.392600   -0.070800   -0.002900    0.005440    0.001100
H    -1.517000    1.282400   -0.903000   -0.025240    0.080240    0.094980
H    -1.534800    1.271900    0.917200    0.020000   -0.090420    0.094040
H     2.183600    1.368700    0.953600    0.300400    0.049900   -0.443440
H     2.209300    1.389400   -0.859800   -0.292560   -0.036660   -0.452780
H     0.294800    2.751600   -0.871100   -0.128740    0.205220    0.279020
H     0.278600    2.741700    0.936600    0.115060   -0.209460    0.278740
H    -0.528800   -2.298600   -0.030200    0.001000    0.001200   -0.243320
H    -3.008000   -2.349600   -0.100700   -0.006740    0.009240   -0.051660
H    -3.106200   -0.497400   -0.073800   -0.001700    0.006840    0.145180
17
44  Energy: -1419.11104  Freq: 146.49721
N    -0.342800   -0.224100    0.012700    0.001120   -0.004260    0.033000
C     1.060300   -0.224100    0.012700    0.001480   -0.000880    0.034620
C    -0.884000    1.123000    0.012700   -0.002160   -0.004980    0.124880
C     1.564800    1.212500    0.036000   -0.001720    0.000260    0.040020
C     0.318000    2.091900    0.029500   -0.001680   -0.001600   -0.147940
O     1.760900   -1.244400    0.000000    0.004140    0.000820    0.047520
C    -1.133200   -1.366800   -0.032200    0.003460    0.002980   -0.203080
C    -2.475100   -1.392600   -0.070800   -0.004260    0.007060    0.060060
H    -1.517000    1.282400   -0.903000   -0.213260   -0.021280    0.268760
H    -1.534800    1.271900    0.917200    0.203600    0.006840    0.272160
H     2.183600    1.368700    0.953600   -0.120420    0.037080    0.114300
H     2.209300    1.389400   -0.859800    0.114140   -0.035060    0.116900
H     0.294800    2.751600   -0.871100   -0.021180   -0.232000   -0.317120
H     0.278600    2.741700    0.936600    0.018260    0.231000   -0.314280
H    -0.528800   -2.298600   -0.030200    0.009920    0.006560   -0.602580
H    -3.008000   -2.349600   -0.100700   -0.005380    0.014020   -0.144620
H    -3.106200   -0.497400   -0.073800   -0.009240    0.005120    0.483240
17
45  Energy: -1419.11104  Freq: 84.045
N    -0.342800   -0.224100    0.012700   -0.004620   -0.002660    0.288380
C     1.060300   -0.224100    0.012700   -0.002860   -0.000420    0.025060
C    -0.884000    1.123000    0.012700   -0.001300   -0.000540    0.145020
C     1.564800    1.212500    0.036000    0.000860    0.000720   -0.139580
C     0.318000    2.091900    0.029500    0.000820    0.000340   -0.074000
O     1.760900   -1.244400    0.000000   -0.004560   -0.000720   -0.031580
C    -1.133200   -1.366800   -0.032200    0.001080    0.000780    0.064700
C    -2.475100   -1.392600   -0.070800    0.010100    0.002340   -0.242020
H    -1.517000    1.282400   -0.903000   -0.071580   -0.107000    0.174360
H    -1.534800    1.271900    0.917200    0.072280    0.108040    0.178600
H     2.183600    1.368700    0.953600    0.096780    0.074460   -0.216500
H     2.209300    1.389400   -0.859800   -0.092600   -0.071980   -0.220880
H     0.294800    2.751600   -0.871100   -0.103500   -0.072400   -0.124320
H     0.278600    2.741700    0.936600    0.105900    0.074120   -0.121740
H    -0.528800   -2.298600   -0.030200   -0.000600   -0.000180    0.186320
H    -3.008000   -2.349600   -0.100700    0.015580    0.002620   -0.351440
H    -3.106200   -0.497400   -0.073800    0.010840    0.002480   -0.379220
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="asymm stretch of vinyl group (~3108 cm-1)" peakShape="broad" model="1.2" xMax="3123" xMin="3098"    />
<PeakData id="2" title="symm stretch of vinyl group (~3080 cm-1)" peakShape="broad" model="1.1" xMax="3095" xMin="3065"    />
<PeakData id="3" title="C-H (~3045 cm-1)" peakShape="broad" model="1.5" xMax="3060" xMin="3030"    />
<PeakData id="4" title="C-H (~2978 cm-1)" peakShape="broad" model="1.3" xMax="2988" xMin="2968"    />
<PeakData id="5" title="C-H (~2949 cm-1)" peakShape="broad" model="1.6" xMax="2959" xMin="2939"    />
<PeakData id="6" title="mode 7 (~2885 cm-1)" peakShape="broad" model="1.7" xMax="2905" xMin="2865"    />
<PeakData id="7" title="carbonyl stretch (~1701 cm-1)" peakShape="broad" model="1.10" xMax="1721" xMin="1681"    />
<PeakData id="8" title="C=C group (~1628 cm-1)" peakShape="broad" model="1.11" xMax="1648" xMin="1608"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 3.50026496E-3
##YFACTOR= 9.00250595E-7
##FIRSTX= 499.4976
##FIRSTY= 0.22752735
##LASTX= 3999.7625619
##NPOINTS= 1816
##XYDATA= (X++(Y..Y))
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149866D24134J3017J1399J1124R573J0125P507M925R30n86k41M580O957Q127N028E15876
158681E02721k6965l6401j9732K1385N6857O1678N1691L6848K7447K0834J8321G29217
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1142703A067911  $$checkpoint
##END=
##TITLE= 1-vinylpyrrolidin-2-one
##JCAMP-DX= 5.01 $$converted from ppm to Hz
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=2
##ORIGIN= PSLC
##OWNER= public domain
##DATE= 00/07/04
##TIME= 15:26:48
##LONGDATE= 2000/07/04 15:26:48 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= TECMAG APOLLO NTNMR
##$MODELS=
<Models>
 <ModelData id="vinylpyrrolid" type="MOL">
1-vinylpyrrolidin-2-one
RLDSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3428   -0.2241    0.0127 N   0  0  0  0  0  0  0  0  0  1
    1.0603   -0.2241    0.0127 C   0  0  0  0  0  0  0  0  0  2
   -0.8840    1.1230    0.0127 C   0  0  0  0  0  0  0  0  0  3
    1.5648    1.2125    0.0360 C   0  0  0  0  0  0  0  0  0  4
    0.3180    2.0919    0.0295 C   0  0  0  0  0  0  0  0  0  5
    1.7609   -1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  6
   -1.1332   -1.3668   -0.0322 C   0  0  0  0  0  0  0  0  0  7
   -2.4751   -1.3926   -0.0708 C   0  0  0  0  0  0  0  0  0  8
   -1.5170    1.2824   -0.9030 H   0  0  0  0  0  0  0  0  0  9
   -1.5348    1.2719    0.9172 H   0  0  0  0  0  0  0  0  0 10
    2.1836    1.3687    0.9536 H   0  0  0  0  0  0  0  0  0 11
    2.2093    1.3894   -0.8598 H   0  0  0  0  0  0  0  0  0 12
    0.2948    2.7516   -0.8711 H   0  0  0  0  0  0  0  0  0 13
    0.2786    2.7417    0.9366 H   0  0  0  0  0  0  0  0  0 14
   -0.5288   -2.2986   -0.0302 H   0  0  0  0  0  0  0  0  0 15
   -3.0080   -2.3496   -0.1007 H   0  0  0  0  0  0  0  0  0 16
   -3.1062   -0.4974   -0.0738 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3 10  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5 14  1  0  0  0
  5 13  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 17  1  0  0  0
  8 16  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="HNMR" xUnitsExpected="ppm"  >
<PeakData id="1" title="C5 H's ~2.1" peakShape="singlet" model="vinylpyrrolid" atoms="13,14"  xMax="2.2" xMin="2.0"    />
<PeakData id="2" title="C4 H's ~2.5" peakShape="multiplet" model="vinylpyrrolid"  atoms="11,12"  xMax="2.6" xMin="2.4"    />
<PeakData id="3" title="C3 H's ~3.5" peakShape="multiplet" model="vinylpyrrolid" atoms="9,10"   xMax="3.6" xMin="3.4"    />
<PeakData id="4" title="C8 vinyl H's ~4,4" peakShape="multiplet" model="vinylpyrrolid" atoms="16,17"   xMax="4.5" xMin="4.3"    />
<PeakData id="5" title="C7 vinyl H ~7.1" peakShape="multiplet" model="vinylpyrrolid" atoms="15"   xMax="7.2" xMin="7.0"    />
</Peaks>
##INSTRUMENTAL PARAMETERS= ^1H
##.OBSERVE NUCLEUS= ^1H
##.OBSERVE FREQUENCY= 199.58295
##.SOLVENT NAME= CDCl3
##MOLFORM= C9H9NO
##CAS REGISTRY NO= 88-12-0
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 2.29521094E-3
##YFACTOR= 2.03687564E-3
##FIRSTX= -263.5
##FIRSTY= -2.86294722
##LASTX= 2031.7109375
##NPOINTS= 18955
##XYDATA= (X++(Y..Y))
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885196c15  $$checkpoint
##END=
##TITLE= 1-vinylpyrrolidin-2-one
##JCAMP-DX= 5.01 $$converted from ppm to Hz
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= PSLC
##OWNER= public domain
##DATE= 00/07/04
##TIME= 15:26:48
##LONGDATE= 2000/07/04 15:26:48 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= TECMAG APOLLO NTNMR
##$MODELS=
<Models>
 <ModelData id="vinylpyrrolid" type="MOL">
1-vinylpyrrolidin-2-one
RLDSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3428   -0.2241    0.0127 N   0  0  0  0  0  0  0  0  0  1
    1.0603   -0.2241    0.0127 C   0  0  0  0  0  0  0  0  0  2
   -0.8840    1.1230    0.0127 C   0  0  0  0  0  0  0  0  0  3
    1.5648    1.2125    0.0360 C   0  0  0  0  0  0  0  0  0  4
    0.3180    2.0919    0.0295 C   0  0  0  0  0  0  0  0  0  5
    1.7609   -1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  6
   -1.1332   -1.3668   -0.0322 C   0  0  0  0  0  0  0  0  0  7
   -2.4751   -1.3926   -0.0708 C   0  0  0  0  0  0  0  0  0  8
   -1.5170    1.2824   -0.9030 H   0  0  0  0  0  0  0  0  0  9
   -1.5348    1.2719    0.9172 H   0  0  0  0  0  0  0  0  0 10
    2.1836    1.3687    0.9536 H   0  0  0  0  0  0  0  0  0 11
    2.2093    1.3894   -0.8598 H   0  0  0  0  0  0  0  0  0 12
    0.2948    2.7516   -0.8711 H   0  0  0  0  0  0  0  0  0 13
    0.2786    2.7417    0.9366 H   0  0  0  0  0  0  0  0  0 14
   -0.5288   -2.2986   -0.0302 H   0  0  0  0  0  0  0  0  0 15
   -3.0080   -2.3496   -0.1007 H   0  0  0  0  0  0  0  0  0 16
   -3.1062   -0.4974   -0.0738 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3 10  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5 14  1  0  0  0
  5 13  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 17  1  0  0  0
  8 16  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="13CNMR" xUnitsExpected="ppm"  >
<PeakData id="1" title="C5 ~17" peakShape="singlet" model="vinylpyrrolid" atoms="5"  xMax="18" xMin="16"    />
<PeakData id="2" title="C4 ~31" peakShape="multiplet" model="vinylpyrrolid"  atoms="4"  xMax="32" xMin="30"    />
<PeakData id="3" title="C3 ~44" peakShape="multiplet" model="vinylpyrrolid" atoms="3"   xMax="45" xMin="43"    />
<PeakData id="4" title="C8 terminal vinyl C ~94" peakShape="multiplet" model="vinylpyrrolid" atoms="8"   xMax="95" xMin="93"    />
<PeakData id="5" title="C7 vinyl C ~129" peakShape="multiplet" model="vinylpyrrolid" atoms="7"   xMax="130" xMin="128"    />
<PeakData id="6" title="C2 carbonyl C ~173" peakShape="multiplet" model="vinylpyrrolid" atoms="2"   xMax="174" xMin="172"    />
</Peaks>
##INSTRUMENTAL PARAMETERS= ^13C
##.SOLVENT NAME= CDCl3
##.OBSERVE NUCLEUS= ^13C
##.OBSERVE FREQUENCY= 50.189967
##MOLFORM= C9H9NO
##CAS REGISTRY NO= 88-12-0
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1.07855763E-2
##YFACTOR= 4.89176571E-2
##FIRSTX= -660.40536896
##FIRSTY= 259.88549827
##LASTX= 10125.17089844
##NPOINTS= 13785
##XYDATA= (X++(Y..Y))
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938770e749  $$checkpoint
##END=
##TITLE=1-vinylpyrrolidin-2-one
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##BLOCK ID=4
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-1029
##OWNER=public domain
##$MODELS=
<Models>
 <ModelData id="vinylpyrrolid" type="MOL">
1-vinylpyrrolidin-2-one
RLDSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3428   -0.2241    0.0127 N   0  0  0  0  0  0  0  0  0  1
    1.0603   -0.2241    0.0127 C   0  0  0  0  0  0  0  0  0  2
   -0.8840    1.1230    0.0127 C   0  0  0  0  0  0  0  0  0  3
    1.5648    1.2125    0.0360 C   0  0  0  0  0  0  0  0  0  4
    0.3180    2.0919    0.0295 C   0  0  0  0  0  0  0  0  0  5
    1.7609   -1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  6
   -1.1332   -1.3668   -0.0322 C   0  0  0  0  0  0  0  0  0  7
   -2.4751   -1.3926   -0.0708 C   0  0  0  0  0  0  0  0  0  8
   -1.5170    1.2824   -0.9030 H   0  0  0  0  0  0  0  0  0  9
   -1.5348    1.2719    0.9172 H   0  0  0  0  0  0  0  0  0 10
    2.1836    1.3687    0.9536 H   0  0  0  0  0  0  0  0  0 11
    2.2093    1.3894   -0.8598 H   0  0  0  0  0  0  0  0  0 12
    0.2948    2.7516   -0.8711 H   0  0  0  0  0  0  0  0  0 13
    0.2786    2.7417    0.9366 H   0  0  0  0  0  0  0  0  0 14
   -0.5288   -2.2986   -0.0302 H   0  0  0  0  0  0  0  0  0 15
   -3.0080   -2.3496   -0.1007 H   0  0  0  0  0  0  0  0  0 16
   -3.1062   -0.4974   -0.0738 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3 10  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5 14  1  0  0  0
  5 13  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 17  1  0  0  0
  8 16  1  0  0  0
M  END
</ModelData>
<ModelData id="2" type="MOL">
1-vinylpyrrolidin-2-one
RLDSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3428   -0.2241    0.0127 N   0  0  0  0  0  0  0  0  0  1
    1.0603   -0.2241    0.0127 C   0  0  0  0  0  0  0  0  0  2
   -0.8840    1.1230    0.0127 C   0  0  0  0  0  0  0  0  0  3
    1.5648    1.2125    0.0360 C   0  0  0  0  0  0  0  0  0  4
    0.3180    2.0919    0.0295 C   0  0  0  0  0  0  0  0  0  5
    1.7609   -1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  6
   -1.1332   -1.3668   -0.0322 C   0  0  0  0  0  0  0  0  0  7
   -2.4751   -1.3926   -0.0708 C   0  0  0  0  0  0  0  0  0  8
   -1.5170    1.2824   -0.9030 H   0  0  0  0  0  0  0  0  0  9
   -1.5348    1.2719    0.9172 H   0  0  0  0  0  0  0  0  0 10
    2.1836    1.3687    0.9536 H   0  0  0  0  0  0  0  0  0 11
    2.2093    1.3894   -0.8598 H   0  0  0  0  0  0  0  0  0 12
    0.2948    2.7516   -0.8711 H   0  0  0  0  0  0  0  0  0 13
    0.2786    2.7417    0.9366 H   0  0  0  0  0  0  0  0  0 14
   -0.5288   -2.2986   -0.0302 H   0  0  0  0  0  0  0  0  0 15
   -3.0080   -2.3496   -0.1007 H   0  0  0  0  0  0  0  0  0 16
   -3.1062   -0.4974   -0.0738 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3 10  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5 14  1  0  0  0
  5 13  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 17  1  0  0  0
  8 16  1  0  0  0
M  END
$$$$
 vinylp56

  created with ArgusLab version 4.0.1
  8  7  0  0  0  0  0  0  0  0  0 V2000
    1.0603   -0.2241    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    1.2125    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    2.0919    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    1.3687    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    1.3894   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    2.7516   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    2.7417    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion  (~111)" peakShape="sharp" model="2.1"  xMax="112" xMin="110"    />
<PeakData id="2" title="fragment 1 (~56)" peakShape="sharp" model="2.2"  xMax="57" xMin="55"    />
</Peaks>
##CAS REGISTRY NO=88-12-0
##MOLFORM=C6 H9 N O
##MW=111
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=113
##FIRSTY=60
##MAXX=113
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=43
##PEAK TABLE=(XY..XY)
14,60 15,149 17,30 18,119
25,20 26,279 27,1089 28,2409
29,209 30,219 37,40 38,90
39,629 40,259 41,1129 42,579
43,70 44,50 50,10 51,30
52,109 53,60 54,1019 55,709
56,9999 57,369 58,10 64,10
65,20 66,20 67,99 68,729
69,129 70,20 80,70 81,20
82,759 83,619 84,50 110,199
111,4959 112,359 113,20
##END=
##END=
