<
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 C3H7 (n-Propyl radical)
Species Name Level
C3H7 n-Propyl radical HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
npropyl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.3028 -0.2974 -0.0477 1
2 C 0.0742 0.5575 0.0581 2
3 C -1.2238 -0.2466 -0.0395 3
4 H -2.0916 0.4004 0.0406 4
5 H -1.2847 -0.7735 -0.9866 5
6 H -1.2851 -0.9848 0.7550 6
7 H 0.0824 1.1049 1.0029 7
8 H 0.0933 1.3154 -0.7212 8
9 H 2.2522 0.1412 -0.2988 9
10 H 1.3145 -1.2841 0.3824 10