<
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 C2H4F2 (1,2-difluoroethane)
Species Name Level
C2H4F2 1,2-difluoroethane HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
c2h4f2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.4222 0.6270 0.0000 1
2 C -0.4222 -0.6270 0.0000 2
3 F -0.4222 1.7037 0.0000 3
4 F 0.4222 -1.7037 0.0000 4
5 H 1.0461 0.6717 0.8820 5
6 H 1.0461 0.6717 -0.8820 6
7 H -1.0461 -0.6717 0.8820 7
8 H -1.0461 -0.6717 -0.8820 8