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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 CBrClF2 (Methane, bromochlorodifluoro-)
Species Name Level
CBrClF2 Methane, bromochlorodifluoro- HF/6-31G*
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cbrclf2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0347 0.6712 0.0000 1
2 Br 0.5424 -1.1861 0.0000 2
3 Cl -1.7032 0.8791 0.0000 3
4 F 0.5424 1.2524 1.0616 4
5 F 0.5424 1.2524 -1.0616 5