<
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 CBrCl3 (Methane, bromotrichloro-)
Species Name Level
CBrCl3 Methane, bromotrichloro- HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
cbrcl3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.4174 1
2 Br 0.0000 0.0000 1.5242 2
3 Cl 0.0000 1.6660 -0.9969 3
4 Cl 1.4428 -0.8330 -0.9969 4
5 Cl -1.4428 -0.8330 -0.9969 5