<
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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)
Species Name Level
CH2ClCHCHCH3 2-Butene, 1-chloro- HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
bute2cl1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.3112 0.2722 0.0000 1
2 C 0.0000 1.0052 0.0000 2
3 C 1.2171 0.5013 0.0000 3
4 C 2.4752 1.3230 0.0000 4
5 Cl -1.1849 -1.5157 0.0000 5
6 H -1.8915 0.5310 0.8744 6
7 H -1.8915 0.5310 -0.8744 7
8 H -0.1314 2.0773 0.0000 8
9 H 1.3482 -0.5667 0.0000 9
10 H 2.2610 2.3858 0.0000 10
11 H 3.0811 1.0986 0.8737 11
12 H 3.0811 1.0986 -0.8737 12