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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 55
Choose the bonds for CBr2ClF (dibromochlorofluoromethane)
Species Name Level
CBr2ClF dibromochlorofluoromethane HF/6-31G*
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cbr2clf.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.1295 0.5091 0.0000 1
2 F -1.2420 1.2233 0.0000 2
3 Cl 1.2363 1.6082 0.0000 3
4 Br -0.1295 -0.5915 1.5861 4
5 Br -0.1295 -0.5915 -1.5861 5