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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) 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 CH2BrF (Methane, bromofluoro-)
Species Name Level
CH2BrF Methane, bromofluoro- HF/6-31G*
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ch2fbr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.5106 -1.1192 0.0000 1
2 F -0.5807 -1.8971 0.0000 2
3 Br 0.0000 0.7534 0.0000 3
4 H 1.0813 -1.2900 0.8939 4
5 H 1.0813 -1.2900 -0.8939 5