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1-Cyanonaphthalene.
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
H,3,B6,2,A5,1,D4,0
H,1,B7,2,A6,3,D5,0
C,3,B8,2,A7,1,D6,0
C,4,B9,3,A8,2,D7,0
H,5,B10,4,A9,3,D8,0
H,6,B11,5,A10,4,D9,0
C,10,B12,4,A11,3,D10,0
C,9,B13,3,A12,2,D11,0
H,10,B14,4,A13,3,D12,0
H,13,B15,10,A14,4,D13,0
H,14,B16,9,A15,3,D14,0
C,2,B17,1,A16,6,D15,0
N,18,B18,1,A17,2,D16,0
Variables:
B1=1.38090904
B2=1.42747963
B3=1.42489074
B4=1.41477761
B5=1.37190687
B6=2.15791982
B7=1.08362122
B8=1.41249932
B9=1.41503893
B10=1.08566993
B11=1.0840713
B12=1.37085584
B13=1.37180901
B14=1.08548368
B15=1.08461279
B16=1.08465459
B17=1.42715262
B18=1.15882492
A1=120.87665283
A2=118.16249418
A3=119.34736773
A4=121.10894718
A5=96.47672414
A6=119.41330435
A7=122.58305849
A8=118.86350816
A9=118.57350609
A10=120.3979464
A11=120.70258832
A12=120.36898677
A13=118.67973073
A14=120.17240555
A15=119.81784589
A16=119.50731274
A17=150.6000001
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=0.
D11=180.
D12=180.
D13=180.
D14=180.
D15=180.
D16=180.
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