Phenanthridine B3P86/6-31G(d,p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
C,3,B6,2,A5,1,D4,0
C,4,B7,3,A6,2,D5,0
C,8,B8,4,A7,3,D6,0
C,9,B9,8,A8,4,D7,0
H,10,B10,9,A9,8,D8,0
C,10,B11,9,A10,8,D9,0
C,12,B12,10,A11,9,D10,0
C,13,B13,12,A12,10,D11,0
H,7,B14,3,A13,2,D12,0
H,1,B15,2,A14,3,D13,0
H,2,B16,1,A15,6,D14,0
H,5,B17,4,A16,3,D15,0
H,6,B18,5,A17,4,D16,0
H,12,B19,10,A18,9,D17,0
H,13,B20,12,A19,10,D18,0
H,14,B21,13,A20,12,D19,0
N,7,B22,3,A21,2,D20,0
Variables:
B1=1.3778535
B2=1.40801174
B3=1.41643589
B4=1.40940863
B5=1.38025063
B6=1.43318488
B7=1.44643218
B8=1.42105729
B9=1.40880149
B10=1.08481619
B11=1.37814186
B12=1.40453785
B13=1.37997895
B14=1.09167715
B15=1.08527918
B16=1.08678613
B17=1.08450413
B18=1.08581067
B19=1.08551499
B20=1.0856551
B21=1.08504071
B22=1.29762621
A1=120.3699881
A2=120.33924389
A3=118.17184593
A4=120.70569383
A5=121.22747174
A6=117.42868264
A7=117.9313462
A8=119.69948757
A9=117.31393863
A10=120.71305005
A11=119.80406635
A12=120.40883509
A13=118.03335145
A14=120.44724141
A15=120.73515683
A16=120.069247
A17=119.56577317
A18=120.23115218
A19=119.88850891
A20=119.12410204
A21=125.07359754
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=0.
D7=180.
D8=180.
D9=0.
D10=0.
D11=0.
D12=0.
D13=180.
D14=180.
D15=180.
D16=180.
D17=180.
D18=180.
D19=180.
D20=180.
Phenanthridine B3LYP/6-311G(d,p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
C,3,B6,2,A5,1,D4,0
C,4,B7,3,A6,2,D5,0
C,8,B8,4,A7,3,D6,0
C,9,B9,8,A8,4,D7,0
H,10,B10,9,A9,8,D8,0
C,10,B11,9,A10,8,D9,0
C,12,B12,10,A11,9,D10,0
C,13,B13,12,A12,10,D11,0
H,7,B14,3,A13,2,D12,0
H,1,B15,2,A14,3,D13,0
H,2,B16,1,A15,6,D14,0
H,5,B17,4,A16,3,D15,0
H,6,B18,5,A17,4,D16,0
H,12,B19,10,A18,9,D17,0
H,13,B20,12,A19,10,D18,0
H,14,B21,13,A20,12,D19,0
N,7,B22,3,A21,2,D20,0
Variables:
B1=1.37799529
B2=1.41041133
B3=1.41805697
B4=1.41187435
B5=1.38049395
B6=1.43639117
B7=1.45036749
B8=1.42233185
B9=1.41059778
B10=1.08310476
B11=1.37827635
B12=1.40609471
B13=1.38025154
B14=1.09008169
B15=1.08374332
B16=1.08506721
B17=1.08247182
B18=1.08427737
B19=1.08397598
B20=1.08412419
B21=1.08298325
B22=1.29669912
A1=120.43771779
A2=120.27495131
A3=118.10948534
A4=120.78293353
A5=121.29483901
A6=117.45559184
A7=117.93176323
A8=119.72785977
A9=117.3130471
A10=120.73145934
A11=119.80686505
A12=120.41256707
A13=118.08913258
A14=120.46329004
A15=120.63317402
A16=120.08364996
A17=119.60379473
A18=120.23488576
A19=119.84718462
A20=119.03597354
A21=124.98645895
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=0.
D7=180.
D8=180.
D9=0.
D10=0.
D11=0.
D12=0.
D13=180.
D14=180.
D15=180.
D16=180.
D17=180.
D18=180.
D19=180.
D20=180.