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N-Methylpyrrolidine B3P86/6-31G(d,p) opt structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,1,B4,2,A3,3,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,B13,1,A12,2,D11,0
H,14,B14,5,A13,1,D12,0
H,14,B15,5,A14,1,D13,0
H,14,B16,5,A15,1,D14,0
Variables:
B1=1.53271814
B2=1.54903008
B3=1.53271814
B4=1.45422263
B5=1.09528564
B6=1.10974936
B7=1.09288889
B8=1.09296192
B9=1.09288889
B10=1.09296192
B11=1.10974936
B12=1.09528564
B13=1.44185342
B14=1.09448587
B15=1.09448587
B16=1.10844775
A1=104.14402696
A2=104.14402696
A3=103.68755484
A4=110.78125692
A5=111.3058863
A6=110.56122211
A7=111.56483935
A8=110.54375189
A9=112.67626599
A10=110.17712441
A11=113.56194746
A12=114.04438527
A13=110.02456215
A14=110.02456215
A15=112.97034514
D1=0.
D2=-25.83658537
D3=165.76191763
D4=-74.83749735
D5=92.91685353
D6=-147.64600906
D7=118.7653735
D8=-121.07045469
D9=-93.3669966
D10=146.14105033
D11=168.70039975
D12=60.7797339
D13=179.40395781
D14=-59.90815415 |
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N-Methylpyrrolidine 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,1,B4,2,A3,3,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,B13,1,A12,2,D11,0
H,14,B14,5,A13,1,D12,0
H,14,B15,5,A14,1,D13,0
H,14,B16,5,A15,1,D14,0
Variables:
B1=1.53094561
B2=1.54797335
B3=1.53094561
B4=1.4542858
B5=1.09378741
B6=1.10829528
B7=1.09161129
B8=1.09173946
B9=1.09161129
B10=1.09173946
B11=1.10829528
B12=1.09378741
B13=1.44135469
B14=1.09343688
B15=1.09343688
B16=1.10721315
A1=104.24182465
A2=104.24182465
A3=103.76135358
A4=110.69844489
A5=111.17694204
A6=110.57110931
A7=111.60303948
A8=110.64018296
A9=112.55849219
A10=110.29013797
A11=113.56717415
A12=114.04120466
A13=110.07054329
A14=110.07054329
A15=112.76700798
D1=0.
D2=-25.50241628
D3=165.209365
D4=-75.50964459
D5=93.42496213
D6=-147.25153949
D7=118.88033978
D8=-121.11492896
D9=-93.64624029
D10=145.75677171
D11=168.27747377
D12=60.61091567
D13=179.31526683
D14=-60.03690875 |
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NMePRL_zm.html |
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Last modified: 29 June 2010 |
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