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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 53
Choose the bonds for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)
Species Name Level
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR HF/6-31G*
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chfclchfcl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.2232 0.7273 0.3891 1
2 C 0.2232 -0.7273 0.3891 2
3 H -1.2953 0.8096 0.3503 3
4 H 1.2953 -0.8096 0.3503 4
5 F 0.2232 1.2696 1.5329 5
6 F -0.2232 -1.2696 1.5329 6
7 Cl 0.4614 1.6235 -0.9695 7
8 Cl -0.4614 -1.6235 -0.9695 8