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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 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 -0.2233 0.7273 0.3891 1
2 C 0.2233 -0.7273 0.3891 2
3 H -1.2954 0.8097 0.3502 3
4 H 1.2954 -0.8097 0.3502 4
5 F 0.2233 1.2694 1.5328 5
6 F -0.2233 -1.2694 1.5328 6
7 Cl 0.4613 1.6233 -0.9694 7
8 Cl -0.4613 -1.6233 -0.9694 8