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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 CHFCHCl ((E)-1-chloro-2-fluoroethene)
Species Name Level
CHFCHCl (E)-1-chloro-2-fluoroethene HF/6-31G*
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chfchcle.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4702 0.0000 1
2 C 1.0266 -0.3418 0.0000 2
3 Cl -1.6240 -0.1228 0.0000 3
4 F 2.2629 0.1327 0.0000 4
5 H 0.1021 1.5357 0.0000 5
6 H 0.9809 -1.4117 0.0000 6