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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 CH3OH- (Methyl alcohol anion)
Species Name Level
CH3OH- Methyl alcohol anion HF/6-31G*
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ch3ohq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0990 0.6153 0.0000 1
2 O 0.0990 -0.7099 0.0000 2
3 H -0.9074 1.1048 0.0000 3
4 H 0.6094 1.0989 0.8778 4
5 H 0.6094 1.0989 -0.8778 5
6 H -1.6971 -1.3150 0.0000 6