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9-Cyanophenanthrene.
B3P86/6-31G(3d,3p)
optimized structure
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,7,B9,3,A8,2,D7,0
C,9,B10,8,A9,4,D8,0
H,11,B11,9,A10,8,D9,0
C,11,B12,9,A11,8,D10,0
C,13,B13,11,A12,9,D11,0
C,14,B14,13,A13,11,D12,0
H,7,B15,3,A14,2,D13,0
H,1,B16,2,A15,3,D14,0
H,2,B17,1,A16,6,D15,0
H,5,B18,4,A17,3,D16,0
H,6,B19,5,A18,4,D17,0
H,13,B20,11,A19,9,D18,0
H,14,B21,13,A20,11,D19,0
H,15,B22,14,A21,13,D20,0
C,10,B23,7,A22,3,D21,0
N,24,B24,7,A23,3,D22,0
Variables:
B1=1.37456302
B2=1.40980985
B3=1.41948149
B4=1.4079785
B5=1.37797385
B6=1.42301715
B7=1.45071952
B8=1.41887383
B9=1.36468534
B10=1.40669246
B11=1.08513118
B12=1.37562751
B13=1.40073648
B14=1.37716938
B15=1.08441204
B16=1.08434709
B17=1.08550188
B18=1.08282656
B19=1.08476295
B20=1.08441224
B21=1.084673
B22=1.08283418
B23=1.42710437
B24=1.15880759
A1=120.79911708
A2=120.02406765
A3=117.7526769
A4=121.320358
A5=120.20404675
A6=119.26212811
A7=119.6738613
A8=121.20385289
A9=120.00706882
A10=118.79284533
A11=120.69707255
A12=119.76082514
A13=120.32704639
A14=118.97644279
A15=120.39610833
A16=120.54226875
A17=119.99518874
A18=119.59054444
A19=120.09379392
A20=119.93206861
A21=118.74717169
A22=119.37229528
A23=150.65999121
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=0.
D7=180.
D8=180.
D9=180.
D10=0.
D11=0.
D12=0.
D13=0.
D14=180.
D15=180.
D16=180.
D17=180.
D18=180.
D19=180.
D20=180.
D21=180.
D22=180.
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