<
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 C4H6N+ (pyrrole, beta-protonated)
Species Name Level
C4H6N+ pyrrole, beta-protonated HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
bppyr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 1.1439 0.0000 1
2 C -1.0744 0.4574 0.0000 2
3 C 1.1680 0.3082 0.0000 3
4 C -0.7318 -0.9906 0.0000 4
5 C 0.7702 -0.9495 0.0000 5
6 H 0.0305 2.1467 0.0000 6
7 H -2.0483 0.9084 0.0000 7
8 H 2.1350 0.7634 0.0000 8
9 H -1.1545 -1.4818 0.8743 9
10 H 1.4000 -1.8150 0.0000 10
11 H -1.1545 -1.4818 -0.8743 11