<
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 C3H5OH (Cyclopropanol)
Species Name Level
C3H5OH Cyclopropanol HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
cproh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.2383 -0.0207 0.4753 1
2 C 0.9086 -0.7340 -0.1366 2
3 C 0.8733 0.7724 -0.1312 3
4 O -1.4464 -0.1107 -0.1968 4
5 H -0.3238 -0.0316 1.5500 5
6 H 1.6073 -1.2371 0.5080 6
7 H 0.7195 -1.2272 -1.0726 7
8 H 1.5472 1.3028 0.5188 8
9 H 0.6710 1.2618 -1.0677 9
10 H -1.9112 0.7102 -0.1077 10