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CF3-C(=O)Cl MP2/aug-cc-pVTZ opt structure.
Approximate re bond lenghts are given in Parentheses.
F
C,1,B1
F,2,B2,1,A1
F,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
O,5,B5,2,A4,1,D3,0
Cl,5,B6,2,A5,1,D4,0
Variables:
B1=1.32485721 (1.3191)
B2=1.33330145 (1.3274)
B3=1.33330145 (1.3274)
B4=1.54677607 (1.5436)
B5=1.18996636 (1.1818)
B6=1.74739621 (1.7442)
A1=108.92811473
A2=108.92811473
A3=109.88229478
A4=123.89483791
A5=111.48322712
D1=118.49717835
D2=-120.75141083
D3=0.
D4=180. |
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