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equatorial Cyclohexyl Cyanide. MP2/6-311+G(3df,3pd)
optimized structure. Approximate equilibrium CCcyan
and CN bond lengths are given in parentheses.
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,2,B7,1,A6,6,D5,0
H,2,B8,1,A7,6,D6,0
H,1,B9,2,A8,3,D7,0
H,1,B10,2,A9,3,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
H,5,B13,4,A12,3,D11,0
H,5,B14,4,A13,3,D12,0
H,6,B15,5,A14,4,D13,0
H,6,B16,5,A15,4,D14,0
C,3,B17,2,A16,1,D15,0
N,18,B18,3,A17,2,D16,0
Variables:
B1=1.52479779
B2=1.53462354
B3=1.53462354
B4=1.52479779
B5=1.52545369
B6=1.09459395
B7=1.0932378
B8=1.09043835
B9=1.09411166
B10=1.09069974
B11=1.0932378
B12=1.09043835
B13=1.09069974
B14=1.09411166
B15=1.09393582
B16=1.09074487
B17=1.46008179 (1.4609)
B18=1.17077653 (1.1570)
A1=110.34036638
A2=110.80498816
A3=110.34036638
A4=111.13334217
A5=108.64232063
A6=109.90679262
A7=111.01515256
A8=109.19576104
A9=109.67913591
A10=108.39935944
A11=109.76332042
A12=109.67913591
A13=109.19576104
A14=109.16582235
A15=110.27710127
A16=110.53445345
A17=178.39776961
D1=56.86799707
D2=-56.86799707
D3=56.66057779
D4=-62.41188626
D5=62.82914934
D6=-178.58051646
D7=63.93699471
D8=-179.18714891
D9=63.53063946
D10=-179.52430019
D11=179.18714891
D12=-63.93699471
D13=63.727145
D14=-178.93667517
D15=179.75752713
D16=-61.52344244 |
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