<
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 CH3CO+ (acetyl cation)
Species Name Level
CH3CO+ acetyl cation HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
ch3coq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -1.2291 1
2 C 0.0000 0.0000 0.2355 2
3 O 0.0000 0.0000 1.3302 3
4 H 0.0000 1.0335 -1.5599 4
5 H 0.8951 -0.5168 -1.5599 5
6 H -0.8951 -0.5168 -1.5599 6