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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
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