<
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 C2H3- (vinyl anion)
Species Name Level
C2H3- vinyl anion HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
c2h3q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0674 0.7798 0.0000 1
2 C 0.0674 -0.5676 0.0000 2
3 H -1.0052 1.1041 0.0000 3
4 H -0.8049 -1.2374 0.0000 4
5 H 1.0019 -1.1397 0.0000 5