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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 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 0.3774 -0.0119 0.0000 1
2 C -0.1704 1.4074 0.0000 2
3 H 1.4513 0.0074 0.0000 3
4 Cl -0.1704 -0.8423 1.4661 4
5 Cl -0.1704 -0.8423 -1.4661 5
6 O 0.5448 2.3468 0.0000 6
7 H -1.2573 1.4824 0.0000 7