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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 CH2CH2OH (2-hydroxy ethyl radical)
Species Name Level
CH2CH2OH 2-hydroxy ethyl radical HF/6-31G*
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ch2ch2oh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O -1.1052 -0.3427 0.0000 1
2 C 0.0000 0.5353 0.0000 2
3 C 1.2600 -0.2681 0.0000 3
4 H -1.9055 0.1643 0.0000 4
5 H -0.0295 1.1767 0.8779 5
6 H -0.0295 1.1767 -0.8779 6
7 H 1.6230 -0.6899 -0.9196 7
8 H 1.6230 -0.6899 0.9196 8