<
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 55
Choose the bonds for CH3SCH3+ (dimethyl sulfide cation)
Species Name Level
CH3SCH3+ dimethyl sulfide cation HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
mesmeq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0000 0.0000 0.6305 1
2 C 0.0000 1.4137 -0.4900 2
3 C 0.0000 -1.4137 -0.4900 3
4 H 0.0000 2.3097 0.1126 4
5 H 0.0000 -2.3097 0.1126 5
6 H 0.8880 1.3704 -1.1085 6
7 H -0.8880 1.3704 -1.1085 7
8 H -0.8880 -1.3704 -1.1085 8
9 H 0.8880 -1.3704 -1.1085 9