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CH32CHCN MP2/aug-cc-pVTZ opt structure
approximate re bond lengths are given in parenthese
N
C,1,B1
C,2,B2,1,A1
H,3,B3,2,A2,1,D1,0
C,3,B4,2,A3,1,D2,0
C,3,B5,2,A4,1,D3,0
H,5,B6,3,A5,2,D4,0
H,5,B7,3,A6,2,D5,0
H,5,B8,3,A7,2,D6,0
H,6,B9,3,A8,2,D7,0
H,6,B10,3,A9,2,D8,0
H,6,B11,3,A10,2,D9,0
Variables:
B1=1.17160708 (1.1566)
B2=1.46397261 (1.4645)
B3=1.09213705
B4=1.52973883 (1.5273)
B5=1.52973883 (1.5273)
B6=1.08924572
B7=1.08819034
B8=1.08933056
B9=1.08924572
B10=1.08933056
B11=1.08819034
A1=179.05482516
A2=106.83346865
A3=110.02995251
A4=110.02995251
A5=109.52500593
A6=111.30179309
A7=110.17836785
A8=109.52500593
A9=110.17836785
A10=111.30179309
D1=180.
D2=-61.72679697
D3=61.72679697
D4=-178.16850551
D5=-57.86122282
D6=62.48474982
D7=178.16850551
D8=-62.48474982
D9=57.86122282 |
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