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CF3CF2Br MP2/aug-cc-pVTZ optimized structure.
~re bond lengths are given in parentheses.
Br
C,1,B1
C,2,B2,1,A1
F,2,B3,1,A2,3,D1,0
F,2,B3,1,A2,3,-D1,0
F,3,B5,2,A4,1,D3,0
F,3,B5,2,A4,1,-D3,0
F,3,B7,2,A6,1,D5,0
Variables:
B1=1.90828006 (1.9166)
B2=1.54498699 (1.5419)
B3=1.33730981 (1.3313)
B5=1.32850319 (1.3227)
B7=1.33179163 (1.3259)
A1=111.18076143
A2=110.18131199
A4=110.41864077
A6=108.99227895
D1=-120.16234807
D3=-60.51806493
D5=180. |
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