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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 CH3CH2SH (ethanethiol)
Species Name Level
CH3CH2SH ethanethiol HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.5200 0.6958 0.0000 1
2 C 0.0000 0.8247 0.0000 2
3 S -0.7586 -0.8376 0.0000 3
4 H 1.9735 1.6815 0.0000 4
5 H 1.8681 0.1644 0.8788 5
6 H 1.8681 0.1644 -0.8788 6
7 H -0.3310 1.3642 0.8775 7
8 H -0.3310 1.3642 -0.8775 8
9 H -2.0306 -0.4599 0.0000 9