<
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 CH3O- (methoxy anion)
Species Name Level
CH3O- methoxy anion HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
ch3oq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.5274 1
2 O 0.0000 0.0000 0.7831 2
3 H 0.0000 1.0139 -1.0335 3
4 H 0.8781 -0.5070 -1.0335 4
5 H -0.8781 -0.5070 -1.0335 5