N,N-Diethylacetamide, Conformer I



 




 C
 C,1,B1
 O,2,B2,1,A1
 N,2,B3,1,A2,3,D1,0
 C,4,B4,2,A3,1,D2,0
 C,5,B5,4,A4,2,D3,0
 C,4,B6,2,A5,1,D4,0
 C,7,B7,4,A6,2,D5,0
 H,1,B8,2,A7,3,D6,0
 H,1,B9,2,A8,3,D7,0
 H,1,B10,2,A9,3,D8,0
 H,5,B11,4,A10,2,D9,0
 H,5,B12,4,A11,2,D10,0
 H,6,B13,5,A12,4,D11,0
 H,6,B14,5,A13,4,D12,0
 H,6,B15,5,A14,4,D13,0
 H,7,B16,4,A15,2,D14,0
 H,7,B17,4,A16,2,D15,0
 H,8,B18,7,A17,4,D16,0
 H,8,B19,7,A18,4,D17,0
 H,8,B20,7,A19,4,D18,0


 




B3P86/6-31G(3d,3p)
 HF/6-311++G(3df,3pd)


 




 B1=1.51419093
 B2=1.22368233
 B3=1.36374042
 B4=1.4519873
 B5=1.52412662
 B6=1.45709781
 B7=1.52193175
 B8=1.09255057
 B9=1.08817067
 B10=1.09396068
 B11=1.09593091
 B12=1.09103308
 B13=1.09339976
 B14=1.09291909
 B15=1.09283978
 B16=1.09460886
 B17=1.09127327
 B18=1.09338904
 B19=1.09407713
 B20=1.09162545
 A1=120.773098
 A2=117.72821725
 A3=124.52818804
 A4=113.50212377
 A5=117.93756416
 A6=112.76019531
 A7=112.8114959
 A8=107.29770545
 A9=110.9991231
 A10=107.76187601
 A11=109.2131315
 A12=110.59870101
 A13=111.20502379
 A14=111.03831714
 A15=107.73527262
 A16=107.60146315
 A17=110.49630851
 A18=111.54129871
 A19=110.06820932
 D1=-179.75605693
 D2=1.49696599
 D3=-98.33660694
 D4=-179.76022801
 D5=-87.53313824
 D6=-129.58503971
 D7=-9.10022713
 D8=109.29758995
 D9=139.75192971
 D10=25.14100188
 D11=-177.65420693
 D12=-57.83174932
 D13=62.15092823
 D14=150.00295129
 D15=33.83538594
 D16=-178.04700779
 D17=-58.13152851
 D18=62.41935279
  B1=1.51523498
 B2=1.19910791
 B3=1.35278354
 B4=1.45107135
 B5=1.52530926
 B6=1.45679811
 B7=1.52349419
 B8=1.08107765
 B9=1.07721299
 B10=1.08345229
 B11=1.08313001
 B12=1.07840181
 B13=1.08412415
 B14=1.08273455
 B15=1.0829352
 B16=1.08244699
 B17=1.07775295
 B18=1.08416714
 B19=1.08444932
 B20=1.08114184
 A1=119.86163298
 A2=118.38765643
 A3=124.48787511
 A4=113.82236664
 A5=118.24957959
 A6=113.15908122
 A7=112.50922139
 A8=107.44623715
 A9=110.3038703
 A10=107.76005506
 A11=109.86153608
 A12=110.1975498
 A13=111.27540019
 A14=111.13556126
 A15=107.66534111
 A16=108.52181969
 A17=110.12874516
 A18=111.37367652
 A19=110.386938
 D1=-179.48942924
 D2=1.25088486
 D3=-97.38915112
 D4=179.52454519
 D5=-85.61528951
 D6=-130.51359844
 D7=-9.81621961
 D8=108.63845752
 D9=141.10922291
 D10=26.14748617
 D11=-177.88499449
 D12=-58.09702276
 D13=62.09902024
 D14=152.68385649
 D15=36.50807054
 D16=-178.53107163
 D17=-58.82412962
 D18=61.85839865








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








N,N-Diethylacetamide, Conformer II








 C
 C,1,B1
 O,2,B2,1,A1
 N,2,B3,1,A2,3,D1,0
 C,4,B4,2,A3,1,D2,0
 C,5,B5,4,A4,2,D3,0
 C,4,B6,2,A5,1,D4,0
 C,7,B7,4,A6,2,D5,0
 H,1,B8,2,A7,3,D6,0
 H,1,B9,2,A8,3,D7,0
 H,1,B10,2,A9,3,D8,0
 H,5,B11,4,A10,2,D9,0
 H,5,B12,4,A11,2,D10,0
 H,6,B13,5,A12,4,D11,0
 H,6,B14,5,A13,4,D12,0
 H,6,B15,5,A14,4,D13,0
 H,7,B16,4,A15,2,D14,0
 H,7,B17,4,A16,2,D15,0
 H,8,B18,7,A17,4,D16,0
 H,8,B19,7,A18,4,D17,0
 H,8,B20,7,A19,4,D18,0








B3P86/6-31G(3d,3p) HF/6-311++G(3df,3pd)








 B1=1.5143645
 B2=1.22394633
 B3=1.36429749
 B4=1.45157263
 B5=1.52380668
 B6=1.45989312
 B7=1.52258135
 B8=1.09365301
 B9=1.08812929
 B10=1.09288764
 B11=1.09007428
 B12=1.09718582
 B13=1.09357437
 B14=1.09296075
 B15=1.09261087
 B16=1.09434098
 B17=1.09312429
 B18=1.09361638
 B19=1.09287408
 B20=1.09091772
 A1=120.62703989
 A2=118.24592063
 A3=124.57532331
 A4=114.06368311
 A5=117.19574057
 A6=113.96532649
 A7=111.47702125
 A8=107.14754157
 A9=112.47094614
 A10=108.70567034
 A11=108.14149555
 A12=110.28070909
 A13=111.01993041
 A14=111.42892872
 A15=107.10298775
 A16=107.73652657
 A17=110.06336119
 A18=111.76870791
 A19=110.00008761
 D1=179.78840802
 D2=-1.82496008
 D3=108.62260237
 D4=-179.18898785
 D5=-78.0293781
 D6=-112.92301513
 D7=5.83915697
 D8=125.80065486
 D9=-14.30143829
 D10=-129.15577705
 D11=-179.19421487
 D12=-59.12745978
 D13=61.26102079
 D14=159.19893947
 D15=43.3200774
 D16=179.70948613
 D17=-60.25177774
 D18=60.60757953
  B1=1.515479
 B2=1.19904221
 B3=1.35373307
 B4=1.45117711
 B5=1.5247656
 B6=1.45946102
 B7=1.52409915
 B8=1.08310587
 B9=1.0771715
 B10=1.08180242
 B11=1.07675933
 B12=1.08429798
 B13=1.08410998
 B14=1.08332262
 B15=1.08222243
 B16=1.08226078
 B17=1.0799681
 B18=1.08443626
 B19=1.08304937
 B20=1.07993351
 A1=119.73669041
 A2=118.80278668
 A3=124.35207018
 A4=114.29005388
 A5=117.5881602
 A6=114.37281752
 A7=110.78116352
 A8=107.32286038
 A9=112.12641879
 A10=109.40419743
 A11=108.15431193
 A12=109.90891882
 A13=111.02571533
 A14=111.51283437
 A15=107.14514641
 A16=108.50156875
 A17=109.63577932
 A18=111.56280362
 A19=110.53588888
 D1=179.97780841
 D2=-3.93539265
 D3=108.32223065
 D4=-179.47562516
 D5=-77.4855894
 D6=-110.83367596
 D7=7.88813599
 D8=128.163824
 D9=-14.55666417
 D10=-129.67950202
 D11=-179.08171882
 D12=-59.18438201
 D13=61.39224211
 D14=160.61080899
 D15=44.73032543
 D16=-179.49332521
 D17=-59.846329
 D18=61.21979468

















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Last modified: 19 Aug 2014