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N,N-Diethylpropionamide, Conformer OPM
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N
C,1,B1,
C,1,B2,2,A1
C,1,B3,2,A2,3,D1,0
O,4,B4,1,A3,2,D2,0
C,4,B5,1,A4,2,D3,0
C,6,B6,4,A5,1,D4,0
H,7,B7,6,A6,4,D5,0
H,7,B8,6,A7,4,D6,0
H,7,B9,6,A8,4,D7,0
C,3,B10,1,A9,4,D8,0
H,11,B11,3,A10,1,D9,0
H,11,B12,3,A11,1,D10,0
H,11,B13,3,A12,1,D11,0
C,2,B14,1,A13,4,D12,0
H,15,B15,2,A14,1,D13,0
H,15,B16,2,A15,1,D14,0
H,15,B17,2,A16,1,D15,0
H,2,B18,1,A17,4,D16,0
H,2,B19,1,A18,4,D17,0
H,3,B20,1,A19,4,D18,0
H,3,B21,1,A20,4,D19,0
H,6,B22,4,A21,1,D20,0
H,6,B23,4,A22,1,D21,0
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MP2/6-311++G(d,p)
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HF/6-311++G(d,p)
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B1=1.45757196
B2=1.46141537
B3=1.37087528
B4=1.23154630
B5=1.52663963
B6=1.52602281
B7=1.09385147
B8=1.09113358
B9=1.09240984
B10=1.52744384
B11=1.09469800
B12=1.09481294
B13=1.09234783
B14=1.52923289
B15=1.09503951
B16=1.09355556
B17=1.09370554
B18=1.09675514
B19=1.09164957
B20=1.09531941
B21=1.09221655
B22=1.09532735
B23=1.09788524
A1=117.31896264
A2=124.72648549
A3=121.41564422
A4=117.09194287
A5=111.50363242
A6=110.20700046
A7=110.64506538
A8=110.66932732
A9=112.03699589
A10=110.87563467
A11=110.51676244
A12=109.65161376
A13=112.78119641
A14=110.52095774
A15=110.52870332
A16=110.69911929
A17=107.49956483
A18=109.52910977
A19=107.55002351
A20=107.98356630
A21=109.95915084
A22=108.27330568
D1=-176.20552065
D2=177.20895148
D3=-2.49521651
D4=-168.56629114
D5=-178.75526498
D6=-58.11927539
D7=60.99192065
D8=84.31487420
D9=58.52417652
D10=178.54532990
D11=-61.77325817
D12=98.23484688
D13=177.64327415
D14=-62.10813322
D15=57.67513118
D16=-140.33709256
D17=-25.21781634
D18=-153.64974837
D19=-37.13190965
D20=-45.85818790
D21=70.18336166
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B1=1.45529752
B2=1.46037048
B3=1.35842091
B4=1.20140639
B5=1.52364766
B6=1.52434147
B7=1.08621424
B8=1.08247757
B9=1.08391422
B10=1.52587948
B11=1.08695417
B12=1.08684709
B13=1.08362477
B14=1.52788735
B15=1.08678786
B16=1.08533840
B17=1.08519996
B18=1.08530021
B19=1.08055233
B20=1.08478486
B21=1.08007010
B22=1.08513946
B23=1.08781648
A1=117.05522003
A2=124.82936550
A3=121.39752268
A4=118.04856461
A5=112.53199510
A6=109.78015825
A7=111.12900165
A8=111.10954529
A9=113.15043296
A10=111.37542880
A11=110.15062336
A12=110.40406006
A13=113.79160441
A14=110.19112917
A15=111.20365236
A16=111.25680658
A17=107.58671579
A18=109.95176109
A19=107.59531823
A20=108.53768506
A21=109.73964876
A22=107.93743668
D1=-178.48920215
D2=178.59439458
D3=-0.83027891
D4=-171.43222598
D5=-179.35785729
D6=-59.09085878
D7=60.69110778
D8=85.57663847
D9=58.69790628
D10=178.41646498
D11=-62.00428345
D12=96.91310325
D13=177.81639319
D14=-62.16920741
D15=58.05733882
D16=-141.67576406
D17=-26.80543588
D18=-152.69205304
D19=-36.62742202
D20=-48.37784899
D21=67.14092236
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---------------------------------------------------------------------------
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N,N-Diethylpropionamide, Conformer OMM |
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N
C,1,B1,
C,1,B2,2,A1
C,1,B3,3,A2,2,D1,0
O,4,B4,1,A3,3,D2,0
C,4,B5,1,A4,3,D3,0
C,6,B6,4,A5,1,D4,0
H,7,B7,6,A6,4,D5,0
H,7,B8,6,A7,4,D6,0
H,7,B9,6,A8,4,D7,0
C,3,B10,1,A9,4,D8,0
H,11,B11,3,A10,1,D9,0
H,11,B12,3,A11,1,D10,0
H,11,B13,3,A12,1,D11,0
C,2,B14,1,A13,4,D12,0
H,15,B15,2,A14,1,D13,0
H,15,B16,2,A15,1,D14,0
H,15,B17,2,A16,1,D15,0
H,2,B18,1,A17,4,D16,0
H,2,B19,1,A18,4,D17,0
H,3,B20,1,A19,4,D18,0
H,3,B21,1,A20,4,D19,0
H,6,B22,4,A21,1,D20,0
H,6,B23,4,A22,1,D21,0
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MP2/6-311++G(d,p) |
HF/6-311++G(d,p) |
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B1=1.46375736
B2=1.45713949
B3=1.37157961
B4=1.23165365
B5=1.52719583
B6=1.52596910
B7=1.09387397
B8=1.09120390
B9=1.09223074
B10=1.52889983
B11=1.09327715
B12=1.09510931
B13=1.09398920
B14=1.52816304
B15=1.09509508
B16=1.09328761
B17=1.09151481
B18=1.09428270
B19=1.09523821
B20=1.09765690
B21=1.09024918
B22=1.09604648
B23=1.09740454
A1=118.00471813
A2=124.76690502
A3=121.05878006
A4=117.58285743
A5=111.44103507
A6=110.16711985
A7=110.68254956
A8=110.69970807
A9=113.23160538
A10=110.99598016
A11=110.22655891
A12=110.46019737
A13=113.20029859
A14=110.00315505
A15=111.07527095
A16=109.80652009
A17=108.18340215
A18=106.95951478
A19=107.94485040
A20=109.02751673
A21=109.56493927
A22=108.75468334
D1=-177.57576676
D2=176.59137446
D3=-3.65000112
D4=-171.03083019
D5=-179.19744702
D6=-58.61724098
D7=60.52192120
D8=107.69804759
D9=61.35270031
D10=-178.95957546
D11=-58.82238939
D12=-75.93712415
D13=-179.50676694
D14=-59.50566651
D15=61.16895223
D16=45.64745534
D17=161.99523245
D18=-130.50272055
D19=-15.14117379
D20=-48.72105701
D21=67.44594896
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B1=1.46296391
B2=1.45563366
B3=1.35926143
B4=1.20136100
B5=1.52401290
B6=1.52439054
B7=1.08624914
B8=1.08257680
B9=1.08380721
B10=1.52729939
B11=1.08470461
B12=1.08683344
B13=1.08577700
B14=1.52661602
B15=1.08714267
B16=1.08556527
B17=1.08244022
B18=1.08232106
B19=1.08456890
B20=1.08624913
B21=1.07903785
B22=1.08590249
B23=1.08750795
A1=117.82151253
A2=124.62507574
A3=121.13066959
A4=118.44729079
A5=112.47630918
A6=109.74793440
A7=111.13241780
A8=111.13913498
A9=114.27671928
A10=111.49557390
A11=109.93245687
A12=111.07483331
A13=114.42223098
A14=109.61744483
A15=111.58603267
A16=110.56798070
A17=108.48755414
A18=107.06479566
A19=107.92744798
A20=109.50368845
A21=109.45505132
A22=108.30552526
D1=-176.05403659
D2=176.51724711
D3=-3.33968868
D4=-172.43983273
D5=-179.54734414
D6=-59.32338434
D7=60.47917775
D8=106.21805718
D9=61.49399343
D10=-178.96848331
D11=-59.07494424
D12=-77.42517772
D13=-179.37862220
D14=-59.74563799
D15=61.38904709
D16=44.87683220
D17=160.64835870
D18=-131.84255871
D19=-16.88633058
D20=-49.66054145
D21=65.98462500
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DEPA_zm.html |
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Last modified: 17 Sept 2016 |
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