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1,2,3-Tricyanobenzene B3P86/6-31G(3d,3p) opt 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,1,B5,2,A4,3,D3,0
H,1,B6,6,A5,5,D4,0
H,2,B7,1,A6,6,D5,0
H,3,B8,2,A7,1,D6,0
C,6,B9,1,A8,2,D7,0
N,10,B10,1,A9,6,D8,0
C,5,B11,4,A10,3,D9,0
N,12,B12,6,A11,1,D10,0
C,4,B13,3,A12,2,D11,0
N,14,B14,3,A13,2,D12,0
Variables:
B1=1.38682001
B2=1.38682001
B3=1.39639141
B4=1.40621555
B5=1.39639141
B6=1.08354297
B7=1.08387851
B8=1.08354297
B9=1.42792599
B10=1.15878362
B11=1.42545334
B12=1.15869111
B13=1.42792599
B14=1.15878362
A1=120.2610239
A2=120.24948036
A3=120.1021505
A4=120.24948036
A5=118.89620548
A6=119.86948805
A7=120.85431416
A8=119.34029526
A9=148.21320228
A10=120.48214281
A11=150.46362897
A12=119.34029526
A13=148.21320228
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=180.
D11=180.
D12=180.
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