<
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 HCO- (formyl anion)
Species Name Level
HCO- formyl anion HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
hcoq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0791 0.6256 0.0000 1
2 H -1.1077 1.0185 0.0000 2
3 O 0.0791 -0.5965 0.0000 3