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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 CF2CCl2 (difluorodichloroethylene)
Species Name Level
CF2CCl2 difluorodichloroethylene HF/6-31G*
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cf2ccl2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 1.0875 1
2 C 0.0000 0.0000 -0.2233 2
3 F 0.0000 1.0685 1.8163 3
4 F 0.0000 -1.0685 1.8163 4
5 Cl 0.0000 1.4686 -1.1141 5
6 Cl 0.0000 -1.4686 -1.1141 6