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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 CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)
Species Name Level
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- HF/6-31G*
Select two atoms.
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chfclchclf.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0001 -0.0000 -0.7603 1
2 C -0.0001 0.0000 0.7603 2
3 H 1.0020 0.0000 -1.1517 3
4 H -1.0020 -0.0000 1.1517 4
5 F -0.6579 -1.0853 -1.1889 5
6 F 0.6579 1.0853 1.1889 6
7 Cl -0.8258 1.4442 -1.3630 7
8 Cl 0.8258 -1.4442 1.3630 8