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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 CH2(OH)2 (methanediol)
Species Name Level
CH2(OH)2 methanediol HF/6-31G*
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ch2o2h2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.5275 1
2 O 0.0000 1.1512 -0.2440 2
3 O 0.0000 -1.1512 -0.2440 3
4 H -0.8813 -0.0642 1.1528 4
5 H 0.8813 0.0642 1.1528 5
6 H -0.7801 1.1576 -0.7836 6
7 H 0.7801 -1.1576 -0.7836 7