B3P86/6-31G(3d,3p) optimized structure.
N
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
C,4,B5,2,A4,1,D3,0
H,6,B6,4,A5,2,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,1,A7,2,D6,0
H,2,B9,1,A8,3,D7,0
H,3,B10,1,A9,2,D8,0
H,4,B11,2,A10,1,D9,0
H,5,B12,3,A11,1,D10,0
C,1,B13,2,A12,4,D11,0
H,14,B14,1,A13,2,D12,0
H,14,B15,1,A14,2,D13,0
H,14,B16,1,A15,2,D14,0
H,6,B17,4,A16,2,D15,0
H,4,B18,2,A17,1,D16,0
O,5,B19,3,A18,1,D17,0
H,20,B20,5,A19,3,D18,0
Variables:
B1=1.45906951
B2=1.45660503
B3=1.52335001
B4=1.52393358
B5=1.52628103
B6=1.0974091
B7=1.09435036
B8=1.09410821
B9=1.10858341
B10=1.10665217
B11=1.09400736
B12=1.09453752
B13=1.44736998
B14=1.09325725
B15=1.09289652
B16=1.1048762
B17=1.09333185
B18=1.09514599
B19=1.41588275
B20=0.96831657
A1=110.63225787
A2=110.95212611
A3=108.31085981
A4=111.26997304
A5=110.12832036
A6=108.24667487
A7=108.56554543
A8=110.45928126
A9=111.99258245
A10=109.5786346
A11=109.67484507
A12=111.83677523
A13=109.8406732
A14=109.79179532
A15=112.85161186
A16=110.72815911
A17=109.02604698
A18=109.25730887
A19=105.02873965
D1=61.32536139
D2=-65.11446548
D3=-53.47602858
D4=-69.62215396
D5=-177.52331808
D6=176.14824613
D7=-60.7764338
D8=57.01263263
D9=-176.25901503
D10=-177.3934387
D11=-172.94390706
D12=59.01294238
D13=177.81487506
D14=-61.56966957
D15=171.8694468
D16=67.15537163
D17=-60.79105615
D18=36.16306442
B3PW91/6-31G(3d,3p) optimized structure.
N
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
C,4,B5,2,A4,1,D3,0
H,6,B6,4,A5,2,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,1,A7,2,D6,0
H,2,B9,1,A8,3,D7,0
H,3,B10,1,A9,2,D8,0
H,4,B11,2,A10,1,D9,0
H,5,B12,3,A11,1,D10,0
C,1,B13,2,A12,4,D11,0
H,14,B14,1,A13,2,D12,0
H,14,B15,1,A14,2,D13,0
H,14,B16,1,A15,2,D14,0
H,6,B17,4,A16,2,D15,0
H,4,B18,2,A17,1,D16,0
O,5,B19,3,A18,1,D17,0
H,20,B20,5,A19,3,D18,0
Variables:
B1=1.46097525
B2=1.45847529
B3=1.52567386
B4=1.52639133
B5=1.52838149
B6=1.09805284
B7=1.09504591
B8=1.09476233
B9=1.1089845
B10=1.10718162
B11=1.09482221
B12=1.09528641
B13=1.44950824
B14=1.09401054
B15=1.09363916
B16=1.10541465
B17=1.09408309
B18=1.09577444
B19=1.41767788
B20=0.96787943
A1=110.70956658
A2=110.93787628
A3=108.40505869
A4=111.30939208
A5=110.11144839
A6=108.25676456
A7=108.58251118
A8=110.59370787
A9=112.09715629
A10=109.56001754
A11=109.59611901
A12=111.97363311
A13=109.82535874
A14=109.78537626
A15=112.99270933
A16=110.7220956
A17=109.03265806
A18=109.39785528
A19=105.12798729
D1=61.27281021
D2=-65.0081181
D3=-53.41216826
D4=-69.76195332
D5=-177.68001409
D6=176.27208575
D7=-60.90566617
D8=57.1684897
D9=-176.16587408
D10=-177.77185183
D11=-172.65082545
D12=58.90825519
D13=177.60362249
D14=-61.72432659
D15=171.80831243
D16=67.30945735
D17=-61.26060777
D18=36.52194365