<
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 CHClBr2 (Methane, dibromochloro-)
Species Name Level
CHClBr2 Methane, dibromochloro- HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
chclbr2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.2320 0.6001 0.0000 1
2 H -1.1491 1.1512 0.0000 2
3 Cl 1.1046 1.7405 0.0000 3
4 Br -0.2320 -0.4906 1.5918 4
5 Br -0.2320 -0.4906 -1.5918 5