<
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 NH2CHOH+ (Formamide, O-protonated)
Species Name Level
NH2CHOH+ Formamide, O-protonated HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
nh2chohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4316 0.0000 1
2 O -1.1816 -0.0344 0.0000 2
3 N 1.0859 -0.2550 0.0000 3
4 H 0.0548 1.5041 0.0000 4
5 H 1.1065 -1.2580 0.0000 5
6 H 1.9736 0.2105 0.0000 6
7 H -1.2838 -0.9862 0.0000 7