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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 CHCl2CCH (3,3-dichloropropyne)
Species Name Level
CHCl2CCH 3,3-dichloropropyne HF/6-31G*
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chcl2cch.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.6312 1.9982 0.0000 1
2 C -0.7394 1.2192 0.0000 2
3 C 0.3835 0.2899 0.0000 3
4 Cl 0.3835 -0.7222 1.4647 4
5 Cl 0.3835 -0.7222 -1.4647 5
6 H -2.4342 2.6863 0.0000 6
7 H 1.3160 0.8241 0.0000 7