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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 CFBr3 (fluorotribromomethane)
Species Name Level
CFBr3 fluorotribromomethane HF/6-31G*
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cfbr3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.4291 1
2 F 0.0000 0.0000 1.7510 2
3 Br 0.0000 1.8306 -0.1746 3
4 Br 1.5853 -0.9153 -0.1746 4
5 Br -1.5853 -0.9153 -0.1746 5