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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 C2H2ClF (1-chloro-1-fluoroethylene)
Species Name Level
C2H2ClF 1-chloro-1-fluoroethylene HF/6-31G*
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c2h2clf.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4553 0.0000 1
2 C 0.9887 1.3099 0.0000 2
3 F -1.2623 0.8254 0.0000 3
4 Cl 0.1557 -1.2564 0.0000 4
5 H 0.7761 2.3613 0.0000 5
6 H 2.0059 0.9769 0.0000 6