<
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 CF3CF2Cl (pentafluorochloroethane)
Species Name Level
CF3CF2Cl pentafluorochloroethane HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
cf3cf2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0904 -0.6227 0.0000 1
2 C -0.6200 0.7348 0.0000 2
3 Cl 1.8318 -0.4619 0.0000 3
4 F -0.2978 -1.2872 1.0703 4
5 F -0.2978 -1.2872 -1.0703 5
6 F -1.9158 0.5308 0.0000 6
7 F -0.2978 1.4207 1.0684 7
8 F -0.2978 1.4207 -1.0684 8