<
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 H5O2+ (Dihydroxonium ion)
Species Name Level
H5O2+ Dihydroxonium ion HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
h5o2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 H 0.0000 0.0000 0.0225 1
2 O 0.0000 1.1898 -0.0319 2
3 O 0.0000 -1.1898 -0.0319 3
4 H 0.2764 1.7066 0.7243 4
5 H -0.7287 1.6191 -0.4804 5
6 H -0.2764 -1.7066 0.7243 6
7 H 0.7287 -1.6191 -0.4804 7