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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 CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)
Species Name Level
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene HF/6-31G*
Select two atoms.
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cfclcfcl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.6554 0.4072 1
2 C 0.0000 -0.6554 0.4072 2
3 F 0.0000 1.3061 1.5482 3
4 F 0.0000 -1.3061 1.5482 4
5 Cl 0.0000 1.6653 -0.9633 5
6 Cl 0.0000 -1.6653 -0.9633 6