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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 -0.0997 0.6116 0.0000 1
2 O -0.0997 -0.7148 0.0000 2
3 H -1.1215 1.0789 0.0000 3
4 H 0.3977 1.1025 0.8766 4
5 H 0.3977 1.1025 -0.8766 5
6 H 1.7222 -1.2349 0.0000 6