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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 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 0.2986 0.6960 0.8802 1
2 C -0.2986 -0.6960 0.8802 2
3 Cl -0.2986 1.7092 -0.4637 3
4 Cl 0.2986 -1.7092 -0.4637 4
5 H 0.0198 1.1977 1.7954 5
6 H 1.3736 0.6622 0.8057 6
7 H -0.0198 -1.1977 1.7954 7
8 H -1.3736 -0.6622 0.8057 8