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n-Perfluorobutyl cyanid AG. 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=1.5467749 (1.5455)
B2=1.56240823 (1.5604)
B3=1.55043702 (1.5490
B4=1.47916258 (1.4808)
B5=1.15339981 (1.1544)
B6=1.32529134 (1.3290)
B7=1.32715934 (1.3309)
B8=1.33711667 (1.3410)
B9=1.34206717 (1.3460)
B10=1.34390675 (1.3478)
B11=1.33655998 (1.3404)
B12=1.33918733 (1.3430)
B13=1.34067222 (1.3445)
B14=1.3265437 (1.3302)
A1=115.02417296
A2=115.00253914
A3=109.94491357
A4=179.72597961
A5=110.26059863
A6=110.9120383
A7=107.18907637
A8=107.9191556
A9=109.47230825
A10=108.82607886
A11=109.31832945
A12=109.75884349
A13=108.40553533
D1=-98.03065017
D2=172.11368765
D3=42.62562464
D4=-68.62087909
D5=52.67628341
D6=120.37963651
D7=-122.55185392
D8=23.29395898
D9=142.09441758
D10=-68.05109457
D11=51.74232458
D12=172.2334524 |
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