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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for C2Cl6 (hexachloroethane)
Species Name Level
C2Cl6 hexachloroethane HF/6-31G*
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c2cl6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.7910 1
2 C 0.0000 0.0000 -0.7910 2
3 Cl 0.0000 1.6613 1.3997 3
4 Cl -1.4387 -0.8306 1.3997 4
5 Cl 1.4387 -0.8306 1.3997 5
6 Cl 0.0000 -1.6613 -1.3997 6
7 Cl -1.4387 0.8306 -1.3997 7
8 Cl 1.4387 0.8306 -1.3997 8