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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 ClF5 (chlorinepentafluoride)
Species Name Level
ClF5 chlorinepentafluoride HF/6-31G*
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clf5.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Cl 0.0000 0.0000 0.3144 1
2 F 0.0000 0.0000 -1.2751 2
3 F 0.0000 1.6232 0.1703 3
4 F -1.6232 0.0000 0.1703 4
5 F 0.0000 -1.6232 0.1703 5
6 F 1.6232 0.0000 0.1703 6