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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 CH2BrCH2Cl (1-bromo-2-chloroethane)
Species Name Level
CH2BrCH2Cl 1-bromo-2-chloroethane HF/6-31G*
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ch2brch2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.6506 0.0000 1
2 C 1.2320 -0.2285 0.0000 2
3 Br -1.5928 -0.4850 0.0000 3
4 Cl 2.7017 0.8007 0.0000 4
5 H -0.0602 1.2626 0.8834 5
6 H -0.0602 1.2626 -0.8834 6
7 H 1.2745 -0.8480 0.8804 7
8 H 1.2745 -0.8480 -0.8804 8