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
 
 
  cycC6H11CN_eq_zm.html
  Last modified: 21 Jan 2010