<
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 53
Choose the bonds for CHCl2CHCl2 (Ethane, 1,1,2,2-tetrachloro-)
Species Name Level
CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
chcl2chcl2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.2694 0.7190 0.0000 1
2 C 0.2694 -0.7190 0.0000 2
3 H -1.3441 0.7152 0.0000 3
4 H 1.3441 -0.7152 0.0000 4
5 Cl 0.2694 1.5908 1.4465 5
6 Cl 0.2694 1.5908 -1.4465 6
7 Cl -0.2694 -1.5908 1.4465 7
8 Cl -0.2694 -1.5908 -1.4465 8