n-Perfluorobutyl Cyanide, transoid.  B3P86/6-31G(2d,2p)
optimized structure.  Approximate re 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
 N,5,B5,4,A4,3,D3,0
 F,1,B6,2,A5,3,D4,0
 F,1,B7,2,A6,3,D5,0
 F,2,B8,1,A7,3,D6,0
 F,2,B9,1,A8,3,D7,0
 F,3,B10,2,A9,1,D8,0
 F,3,B11,2,A10,1,D9,0
 F,4,B12,3,A11,2,D10,0
 F,4,B13,3,A12,2,D11,0
 F,1,B14,2,A13,3,D12,0
      Variables:
 B1=1.54741344      (1.5461)
 B2=1.54863389      (1.5473)
 B3=1.55129757      (1.5498)
 B4=1.47887832      (1.4806)
 B5=1.15345344      (1.1544)
 B6=1.32510298      (1.3288)
 B7=1.3281168        (1.3318)
 B8=1.34128366      (1.3452)
 B9=1.33821656      (1.3421)
 B10=1.33982063    (1.3437)
 B11=1.34056706    (1.3444)
 B12=1.33861608    (1.3425)
 B13=1.34174598    (1.3456)
 B14=1.32585548    (1.3296)
 A1=113.81986678
 A2=113.99586363
 A3=110.08434919
 A4=179.38881749
 A5=110.52256111
 A6=110.3312229
 A7=107.71269981
 A8=107.96519039
 A9=108.46438156
 A10=109.7956006
 A11=109.5749959
 A12=109.25047648
 A13=108.61874366
 D1=165.01188878
 D2=169.46807969
 D3=48.70510072
 D4=-70.88509398
 D5=50.14682043
 D6=121.69654554
 D7=-120.38972745
 D8=-74.94642211
 D9=44.4041525
 D10=-70.37401105
 D11=49.13443494
 D12=169.65532987

 
 
  C4F9CN_transoid_zm.html
  Last modified: 3 June 2010