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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 CH3CHOH (1-hydroxy-ethyl radical)
Species Name Level
CH3CHOH 1-hydroxy-ethyl radical HF/6-31G*
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ch3choh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0982 0.5118 -0.1152 1
2 C 1.2259 -0.1653 0.0112 2
3 O -1.1587 -0.3365 0.0310 3
4 H -0.2267 1.5002 0.3016 4
5 H 1.2863 -1.0052 -0.6730 5
6 H 2.0292 0.5262 -0.2189 6
7 H 1.3859 -0.5481 1.0188 7
8 H -1.9719 0.1404 -0.0523 8