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CHBrFCN MP2/aug-cc-pVTZ optimized structure.
~re bond lengths are given in parentheses.
H
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,D1,0
F,2,B4,1,A3,3,D2,0
Br,2,B5,1,A4,3,D3,0
Variables:
B1=1.08589417
B2=1.46000016 (1.4607)
B3=1.17137407 (1.1564)
B4=1.36271913 (1.3562)
B5=1.92210218 (1.9309)
A1=111.19066286
A2=178.37547987
A3=109.13777547
A4=106.96432975
D1=18.11803142
D2=121.45614439
D3=-119.60398124 |
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