<
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 C4H4 (cyclobutadiene)
Species Name Level
C4H4 cyclobutadiene HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
cbd.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.6589 0.7825 1
2 C 0.0000 0.6589 -0.7825 2
3 C 0.0000 -0.6589 0.7825 3
4 C 0.0000 -0.6589 -0.7825 4
5 H 0.0000 1.4220 1.5355 5
6 H 0.0000 1.4220 -1.5355 6
7 H 0.0000 -1.4220 1.5355 7
8 H 0.0000 -1.4220 -1.5355 8