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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for CF2Cl2 (difluorodichloromethane)
Species Name Level
CF2Cl2 difluorodichloromethane HF/6-31G*
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cf2cl2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.3327 1
2 F 0.0000 1.0612 1.1053 2
3 F 0.0000 -1.0612 1.1053 3
4 Cl 1.4545 0.0000 -0.6439 4
5 Cl -1.4545 0.0000 -0.6439 5