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,5,B5,3,A4,1,D3,0
H,6,B6,5,A5,3,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
H,4,B13,2,A12,1,D11,0
H,5,B14,3,A13,1,D12,0
C,1,B15,3,A14,5,D13,0
H,16,B16,1,A15,3,D14,0
H,16,B17,1,A16,3,D15,0
H,16,B18,1,A17,3,D16,0
O,6,B19,5,A18,3,D17,0
H,20,B20,6,A19,5,D18,0
Variables:
B1=1.4536946
B2=1.4536946
B3=1.52258465
B4=1.52258465
B5=1.522217
B6=1.09724828
B7=1.09437657
B8=1.09437657
B9=1.10974966
B10=1.10974966
B11=1.09766981
B12=1.09766981
B13=1.09377116
B14=1.09377116
B15=1.44611689
B16=1.09331261
B17=1.09331261
B18=1.10629439
B19=1.41635192
B20=0.96286867
A1=111.25964799
A2=111.00697947
A3=111.00697947
A4=110.87997903
A5=108.69760647
A6=108.34101638
A7=108.34101638
A8=111.17448976
A9=111.17448976
A10=108.97015184
A11=108.97015184
A12=110.44902488
A13=110.44902488
A14=111.48072069
A15=109.87539846
A16=109.87539846
A17=113.08288275
A18=112.37716335
A19=107.75830568
D1=59.77343844
D2=-59.77343844
D3=56.52749614
D4=65.82160124
D5=-179.15540905
D6=179.15540905
D7=-62.29336253
D8=62.29336253
D9=63.4658171
D10=-63.4658171
D11=-178.53892369
D12=178.53892369
D13=175.10126796
D14=-176.85233026
D15=-58.14562612
D16=62.50102181
D17=-179.01097764
D18=62.31602609
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,5,B5,3,A4,1,D3,0
H,6,B6,5,A5,3,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
H,4,B13,2,A12,1,D11,0
H,5,B14,3,A13,1,D12,0
C,1,B15,3,A14,5,D13,0
H,16,B16,1,A15,3,D14,0
H,16,B17,1,A16,3,D15,0
H,16,B18,1,A17,3,D16,0
O,6,B19,5,A18,3,D17,0
H,20,B20,6,A19,5,D18,0
Variables:
B1=1.45568847
B2=1.45568847
B3=1.52505396
B4=1.52505396
B5=1.52479655
B6=1.09778936
B7=1.0950987
B8=1.0950987
B9=1.11010922
B10=1.11010922
B11=1.0982331
B12=1.0982331
B13=1.09453639
B14=1.09453639
B15=1.44828052
B16=1.09407416
B17=1.09407416
B18=1.10679708
B19=1.41826436
B20=0.96284725
A1=111.31889598
A2=111.00468399
A3=111.00468399
A4=110.91806226
A5=108.68921445
A6=108.34185307
A7=108.34185307
A8=111.30063401
A9=111.30063401
A10=108.96507442
A11=108.96507442
A12=110.40206069
A13=110.40206069
A14=111.63378388
A15=109.85940982
A16=109.85940982
A17=113.22766443
A18=112.4255054
A19=107.76949175
D1=59.72541483
D2=-59.72541483
D3=56.47440377
D4=65.84628117
D5=-179.31787532
D6=179.31787532
D7=-62.42967575
D8=62.42967575
D9=63.60152378
D10=-63.60152378
D11=-178.48395174
D12=178.48395174
D13=174.78704935
D14=-176.64166447
D15=-58.04512419
D16=62.65660567
D17=-179.0466547
D18=62.3421584