<
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 H3O+ (hydronium cation)
Species Name Level
H3O+ hydronium cation HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
h3oq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.0000 0.0709 1
2 H 0.0000 0.9333 -0.1892 2
3 H 0.8082 -0.4666 -0.1892 3
4 H -0.8082 -0.4666 -0.1892 4