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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 HSCH2SH (Methanedithiol)
Species Name Level
HSCH2SH Methanedithiol HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.7752 1
2 S 0.0000 1.5439 -0.1788 2
3 S 0.0000 -1.5439 -0.1788 3
4 H 0.8704 -0.0487 1.4124 4
5 H -0.8704 0.0487 1.4124 5
6 H 1.1041 1.3187 -0.8779 6
7 H -1.1041 -1.3187 -0.8779 7