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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 CH2ClCH2Cl (Ethane, 1,2-dichloro-)
Species Name Level
CH2ClCH2Cl Ethane, 1,2-dichloro- HF/6-31G*
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ch2clch2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.2990 0.6959 0.8802 1
2 C -0.2990 -0.6959 0.8802 2
3 Cl -0.2990 1.7086 -0.4636 3
4 Cl 0.2990 -1.7086 -0.4636 4
5 H 0.0207 1.1978 1.7954 5
6 H 1.3739 0.6617 0.8048 6
7 H -0.0207 -1.1978 1.7954 7
8 H -1.3739 -0.6617 0.8048 8