<
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 CH3CH2CH2CN (Butanenitrile)
Species Name Level
CH3CH2CH2CN Butanenitrile HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
c109740.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -2.5946 0.3707 0.0000 1
2 C -1.4659 0.4928 0.0000 2
3 C 0.0000 0.6357 0.0000 3
4 C 0.7173 -0.7224 0.0000 4
5 C 2.2351 -0.5557 0.0000 5
6 H 0.2799 1.2148 0.8732 6
7 H 0.2799 1.2148 -0.8732 7
8 H 0.4054 -1.2892 0.8709 8
9 H 0.4054 -1.2892 -0.8709 9
10 H 2.7268 -1.5223 0.0000 10
11 H 2.5728 -0.0132 0.8781 11
12 H 2.5728 -0.0132 -0.8781 12