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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 CF2ClCF2Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)
Species Name Level
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane HF/6-31G*
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cf2clcf2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.2371 0.7323 0.0000 1
2 C 0.2371 -0.7323 0.0000 2
3 Cl -1.9873 0.8313 0.0000 3
4 Cl 1.9873 -0.8313 0.0000 4
5 F 0.2371 1.3347 1.0702 5
6 F 0.2371 1.3347 -1.0702 6
7 F -0.2371 -1.3347 1.0702 7
8 F -0.2371 -1.3347 -1.0702 8