<
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 CH3COCH3- (acetone anion)
Species Name Level
CH3COCH3- acetone anion HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
ch3coch3q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.1816 0.2486 0.0000 1
2 O -0.5397 1.3147 0.0000 2
3 C 0.1816 -0.5954 1.2759 3
4 C 0.1816 -0.5954 -1.2759 4
5 H 0.3169 0.0528 2.1408 5
6 H 0.3169 0.0528 -2.1408 6
7 H -0.7670 -1.1345 1.4357 7
8 H 0.9740 -1.3503 1.2928 8
9 H -0.7670 -1.1345 -1.4357 9
10 H 0.9740 -1.3503 -1.2928 10