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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 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 0.0000 0.0000 -0.7604 1
2 C 0.0000 0.0000 0.7604 2
3 H 1.0019 0.0000 -1.1517 3
4 H -1.0019 0.0000 1.1517 4
5 F -0.6580 -1.0852 -1.1892 5
6 F 0.6580 1.0852 1.1892 6
7 Cl -0.8259 1.4442 -1.3632 7
8 Cl 0.8259 -1.4442 1.3632 8