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Diethylamine MP2/6-311+G(d,p) opt structure
N
C,1,B1
C,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,1,A4,2,D3,0
H,2,B6,1,A5,3,D4,0
H,3,B7,1,A6,2,D5,0
C,3,B8,1,A7,2,D6,0
H,9,B9,3,A8,1,D7,0
H,9,B10,3,A9,1,D8,0
H,9,B11,3,A10,1,D9,0
C,2,B12,1,A11,3,D10,0
H,13,B13,2,A12,1,D11,0
H,13,B14,2,A13,1,D12,0
H,13,B15,2,A14,1,D13,0
Variables:
B1=1.46060068
B2=1.46060068
B3=1.01828296
B4=1.09619319
B5=1.09619319
B6=1.10512823
B7=1.10512823
B8=1.52316192
B9=1.09387225
B10=1.09522819
B11=1.09271369
B12=1.52316192
B13=1.09522819
B14=1.09387225
B15=1.09271369
A1=112.86904581
A2=108.56330161
A3=107.48012383
A4=107.48012383
A5=112.01060066
A6=112.01060066
A7=110.6719407
A8=110.82456465
A9=110.65900709
A10=110.19398626
A11=110.6719407
A12=110.65900709
A13=110.82456465
A14=110.19398626
D1=120.40556427
D2=63.1564762
D3=-63.1564762
D4=-53.97288053
D5=53.97288053
D6=176.8320143
D7=178.18100892
D8=-62.20011681
D9=57.57135416
D10=-176.8320143
D11=62.20011681
D12=-178.18100892
D13=-57.57135416 |
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Diethylamine MP2/6-311+G(df,pd) opt structure
N
C,1,B1
C,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,1,A4,2,D3,0
H,2,B6,1,A5,3,D4,0
H,3,B7,1,A6,2,D5,0
C,3,B8,1,A7,2,D6,0
H,9,B9,3,A8,1,D7,0
H,9,B10,3,A9,1,D8,0
H,9,B11,3,A10,1,D9,0
C,2,B12,1,A11,3,D10,0
H,13,B13,2,A12,1,D11,0
H,13,B14,2,A13,1,D12,0
H,13,B15,2,A14,1,D13,0
Variables:
B1=1.45486089
B2=1.45486089
B3=1.0166356
B4=1.09451347
B5=1.09451347
B6=1.10358093
B7=1.10358093
B8=1.51832552
B9=1.0913434
B10=1.09281478
B11=1.09042853
B12=1.51832552
B13=1.09281478
B14=1.0913434
B15=1.09042853
A1=112.98726082
A2=108.80756404
A3=107.46240787
A4=107.46240787
A5=112.01858727
A6=112.01858727
A7=110.77727198
A8=110.8140648
A9=110.6141183
A10=110.16000154
A11=110.77727198
A12=110.6141183
A13=110.8140648
A14=110.16000154
D1=120.95926747
D2=63.07577712
D3=-63.07577712
D4=-53.98926193
D5=53.98926193
D6=176.87343737
D7=178.15175921
D8=-62.23483022
D9=57.53866393
D10=-176.87343737
D11=62.23483022
D12=-178.15175921
D13=-57.53866393 |
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------------------------------------------------------------ |
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Diethylamine MP2/6-311+G(3df,3pd) opt structure
N
C,1,B1
C,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,1,A4,2,D3,0
H,2,B6,1,A5,3,D4,0
H,3,B7,1,A6,2,D5,0
C,3,B8,1,A7,2,D6,0
H,9,B9,3,A8,1,D7,0
H,9,B10,3,A9,1,D8,0
H,9,B11,3,A10,1,D9,0
C,2,B12,1,A11,3,D10,0
H,13,B13,2,A12,1,D11,0
H,13,B14,2,A13,1,D12,0
H,13,B15,2,A14,1,D13,0
Variables:
B1=1.45584528
B2=1.45584528
B3=1.01502488
B4=1.09175893
B5=1.09175893
B6=1.10034398
B7=1.10034398
B8=1.51721356
B9=1.0886461
B10=1.0903783
B11=1.08788609
B12=1.51721356
B13=1.0903783
B14=1.0886461
B15=1.08788609
A1=112.7168569
A2=108.75499768
A3=107.54799687
A4=107.54799687
A5=111.99508091
A6=111.99508091
A7=110.6104341
A8=110.92293708
A9=110.64651559
A10=110.32804697
A11=110.6104341
A12=110.64651559
A13=110.92293708
A14=110.32804697
D1=120.68131965
D2=63.6205062
D3=-63.6205062
D4=-53.40619968
D5=53.40619968
D6=176.33035499
D7=178.95250862
D8=-61.44303869
D9=58.26177669
D10=-176.33035499
D11=61.44303869
D12=-178.95250862
D13=-58.26177669 |
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Diethylamine_zm.html |
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Last modified: 14 July 2011 |
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