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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 CBrCl2F (bromodichlorofluoromethane)
Species Name Level
CBrCl2F bromodichlorofluoromethane HF/6-31G*
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cbrcl2f.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.5272 0.1228 0.0000 1
2 Br -1.3943 0.3296 0.0000 2
3 F 1.0613 1.3322 0.0000 3
4 Cl 1.0613 -0.7136 1.4482 4
5 Cl 1.0613 -0.7136 -1.4482 5