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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 CBr2F2 (Methane, dibromodifluoro-)
Species Name Level
CBr2F2 Methane, dibromodifluoro- HF/6-31G*
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cbr2f2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.6544 1
2 Br 0.0000 1.5943 -0.4225 2
3 Br 0.0000 -1.5943 -0.4225 3
4 F -1.0620 0.0000 1.4250 4
5 F 1.0620 0.0000 1.4250 5