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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 CDCl3 (trichloromethane-d)
Species Name Level
CDCl3 trichloromethane-d HF/6-31G*
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cdcl3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.4495 1
2 H 0.0000 0.0000 1.5208 2
3 Cl 0.0000 1.6804 -0.0827 3
4 Cl 1.4553 -0.8402 -0.0827 4
5 Cl -1.4553 -0.8402 -0.0827 5