N-Formylpyrrolidine  B3P86/6-31G(3d,3p) opt structure
 
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 N,4,B4,3,A3,2,D2,0
 H,1,B5,5,A4,4,D3,0
 H,1,B6,5,A5,4,D4,0
 H,2,B7,1,A6,5,D5,0
 H,2,B8,1,A7,5,D6,0
 H,3,B9,2,A8,1,D7,0
 H,3,B10,2,A9,1,D8,0
 H,4,B11,3,A10,2,D9,0
 H,4,B12,3,A11,2,D10,0
 C,5,B13,4,A12,3,D11,0
 O,14,B14,5,A13,4,D12,0
 H,14,B15,5,A14,4,D13,0
      Variables:
 B1=1.52722254
 B2=1.53148986
 B3=1.53023938
 B4=1.46059607
 B5=1.09268454
 B6=1.09779221
 B7=1.09420455
 B8=1.09139534
 B9=1.09104102
 B10=1.09416523
 B11=1.09535064
 B12=1.09242497
 B13=1.3470912
 B14=1.21703565
 B15=1.10752311
 A1=102.87369941
 A2=103.73572056
 A3=103.42994628
 A4=110.92310032
 A5=111.06466312
 A6=109.82209599
 A7=112.52413681
 A8=113.12204423
 A9=109.94507852
 A10=112.4005813
 A11=113.62299
 A12=121.64265561
 A13=124.53800735
 A14=112.64402123
 D1=37.65618389
 D2=-26.6826989
 D3=139.3835616
 D4=-100.49541761
 D5=83.68842942
 D6=-155.99652978
 D7=159.63215316
 D8=-80.06700603
 D9=91.55321225
 D10=-146.58415905
 D11=-178.02675213
 D12=2.23985035
 D13=-177.65983687


 


 ----------------------------------------------------------------------


 


N-Formylpyrrolidine B3LYP/cc-pVTZ opt structure
 
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 N,4,B4,3,A3,2,D2,0
 H,1,B5,5,A4,4,D3,0
 H,1,B6,5,A5,4,D4,0
 H,2,B7,1,A6,5,D5,0
 H,2,B8,1,A7,5,D6,0
 H,3,B9,2,A8,1,D7,0
 H,3,B10,2,A9,1,D8,0
 H,4,B11,3,A10,2,D9,0
 H,4,B12,3,A11,2,D10,0
 C,5,B13,4,A12,3,D11,0
 O,14,B14,5,A13,4,D12,0
 H,14,B15,5,A14,4,D13,0
      Variables:
 B1=1.53094535
 B2=1.53588403
 B3=1.53412746
 B4=1.467294
 B5=1.0897172
 B6=1.09508704
 B7=1.09155008
 B8=1.08873517
 B9=1.08845464
 B10=1.09158683
 B11=1.09246371
 B12=1.08945212
 B13=1.34970448
 B14=1.21700716
 B15=1.10490947
 A1=102.93867963
 A2=103.77415405
 A3=103.54676078
 A4=111.03004012
 A5=111.05777243
 A6=109.81694006
 A7=112.51803622
 A8=113.09751227
 A9=109.90431649
 A10=112.24144447
 A11=113.41871796
 A12=122.02613439
 A13=124.7847236
 A14=112.67504333
 D1=37.49323686
 D2=-26.65925027
 D3=139.08365479
 D4=-100.73509218
 D5=83.8713787
 D6=-155.79138985
 D7=159.4531177
 D8=-80.23649835
 D9=91.63695102
 D10=-146.63381196
 D11=-177.87167775
 D12=2.21969213
 D13=-177.67210809



 


  NCHOPRL_zm.html

  Last modified: 20 June 2014