<
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 C4H2+ (diacetlyene cation)
Species Name Level
C4H2+ diacetlyene cation HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
c4h2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.6643 1
2 C 0.0000 0.0000 -0.6643 2
3 C 0.0000 0.0000 1.8842 3
4 C 0.0000 0.0000 -1.8842 4
5 H 0.0000 0.0000 2.9507 5
6 H 0.0000 0.0000 -2.9507 6