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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
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 0.0105 1.0978 -0.3876 1
2 C 1.2816 0.8921 0.4076 2
3 Br -1.3588 -0.2243 0.0359 3
4 Cl 2.1778 -0.5712 -0.0875 4
5 H -0.4197 2.0565 -0.1430 5
6 H 0.1826 1.0321 -1.4484 6
7 H 1.9432 1.7304 0.2413 7
8 H 1.0764 0.8030 1.4619 8