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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for CHBr2F (dibromofluoromethane)
Species Name Level
CHBr2F dibromofluoromethane HF/6-31G*
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chbr2f.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.1018 0.7882 0.0000 1
2 H -0.9931 1.3820 0.0000 2
3 F 0.9703 1.5719 0.0000 3
4 Br -0.1018 -0.2894 1.5959 4
5 Br -0.1018 -0.2894 -1.5959 5