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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 CH2ClCHO (chloroacetaldehyde)
Species Name Level
CH2ClCHO chloroacetaldehyde HF/6-31G*
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ch2clcho.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.9148 0.0000 1
2 C 1.3645 0.2639 0.0000 2
3 Cl -1.3438 -0.2347 0.0000 3
4 O 1.5817 -0.8967 0.0000 4
5 H -0.0866 1.5465 0.8747 5
6 H -0.0866 1.5465 -0.8747 6
7 H 2.1776 0.9977 0.0000 7