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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 CF3CHF2 (pentafluoroethane)
Species Name Level
CF3CHF2 pentafluoroethane HF/6-31G*
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chf2cf3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.1175 -0.5955 0.0000 1
2 C -0.5985 0.7421 0.0000 2
3 F 1.4195 -0.4403 0.0000 3
4 F -0.2284 -1.2832 1.0685 4
5 F -0.2284 -1.2832 -1.0685 5
6 F -0.2284 1.4206 -1.0829 6
7 F -0.2284 1.4206 1.0829 7
8 H -1.6677 0.6101 0.0000 8