<
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 55
Choose the bonds for CH4+ (Methane cation)
Species Name Level
CH4+ Methane cation HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
ch4q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.1002 1
2 H 0.0000 0.9448 0.6126 2
3 H 0.0000 -0.9448 0.6126 3
4 H 0.5731 0.0000 -0.9131 4
5 H -0.5731 0.0000 -0.9131 5