<
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 CH3OO- (methylperoxy anion)
Species Name Level
CH3OO- methylperoxy anion HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
ch3ooq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.0029 -0.3086 0.0000 1
2 O 0.0000 0.6048 0.0000 2
3 O -1.2429 -0.1581 0.0000 3
4 H 1.9746 0.2071 0.0000 4
5 H 0.9758 -0.9645 0.8792 5
6 H 0.9758 -0.9645 -0.8792 6