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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 CH2BrCH2Br (Ethane, 1,2-dibromo-)
Species Name Level
CH2BrCH2Br Ethane, 1,2-dibromo- HF/6-31G*
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ch2brch2br.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.3116 0.6888 1.1902 1
2 C -0.3116 -0.6888 1.1902 2
3 Br -0.3116 1.7855 -0.2954 3
4 Br 0.3116 -1.7855 -0.2954 4
5 H 0.0288 1.2190 2.0869 5
6 H 1.3844 0.6462 1.1110 6
7 H -0.0288 -1.2190 2.0869 7
8 H -1.3844 -0.6462 1.1110 8