<
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 C5H8O (Cyclopentanone)
Species Name Level
C5H8O Cyclopentanone HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
c120923.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.0000 2.1109 1
2 C 0.0000 0.0000 0.9223 2
3 C 0.0000 1.2390 0.0353 3
4 C 0.0000 -1.2390 0.0353 4
5 C 0.3001 0.7093 -1.3719 5
6 C -0.3001 -0.7093 -1.3719 6
7 H -0.9942 1.6779 0.0854 7
8 H 0.9942 -1.6779 0.0854 8
9 H 0.6991 1.9784 0.4061 9
10 H -0.6991 -1.9784 0.4061 10
11 H -0.1064 1.3356 -2.1568 11
12 H 0.1064 -1.3356 -2.1568 12
13 H 1.3744 0.6526 -1.5260 13
14 H -1.3744 -0.6526 -1.5260 14