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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for CHCl2CHO (dichloroacetaldehyde)
Species Name Level
CHCl2CHO dichloroacetaldehyde HF/6-31G*
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chcl2cho.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0935 -0.0427 0.5000 1
2 C -0.7564 -1.2655 0.1590 2
3 H 0.2019 0.0196 1.5708 3
4 Cl 1.7275 -0.2990 -0.1567 4
5 Cl -0.6218 1.4610 -0.0567 5
6 O -1.8455 -1.2145 -0.2863 6
7 H -0.2580 -2.2074 0.3922 7