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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 CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)
Species Name Level
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane HF/6-31G*
Select two atoms.
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c2h2cl2f2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.3969 -0.2216 0.0000 1
2 C -0.3588 1.1018 0.0000 2
3 H 1.4608 -0.0597 0.0000 3
4 H -1.4227 0.9399 0.0000 4
5 Cl -0.0051 -1.1366 1.4601 5
6 Cl -0.0051 -1.1366 -1.4601 6
7 F -0.0051 1.8046 1.0765 7
8 F -0.0051 1.8046 -1.0765 8