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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 CH2ClCH2OH (2-Chloroethanol)
Species Name Level
CH2ClCH2OH 2-Chloroethanol HF/6-31G*
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ch2clch2oh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.9773 -0.5535 0.0000 1
2 C 0.0000 0.6053 0.0000 2
3 Cl 1.6884 0.0046 0.0000 3
4 O -2.2544 0.0224 0.0000 4
5 H -0.8179 -1.1698 0.8798 5
6 H -0.8179 -1.1698 -0.8798 6
7 H -0.1270 1.2142 0.8804 7
8 H -0.1270 1.2142 -0.8804 8
9 H -2.9143 -0.6567 0.0000 9