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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 CH2ClCCl3 (1,1,1,2-tetrachloroethane)
Species Name Level
CH2ClCCl3 1,1,1,2-tetrachloroethane HF/6-31G*
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ch2clccl3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.2750 0.2772 0.0000 1
2 C -1.2545 0.3696 0.0000 2
3 Cl -2.0768 -1.2003 0.0000 3
4 Cl 0.8688 1.9567 0.0000 4
5 Cl 0.8688 -0.5455 1.4484 5
6 Cl 0.8688 -0.5455 -1.4484 6
7 H -1.5641 0.9051 0.8821 7
8 H -1.5641 0.9051 -0.8821 8