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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 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 1.6425 -0.3506 -0.0508 1
2 C 0.4944 0.6424 0.0887 2
3 S -1.1632 -0.1004 -0.0803 3
4 H 2.5946 0.1671 0.0260 4
5 H 1.6088 -1.1024 0.7310 5
6 H 1.6039 -0.8584 -1.0072 6
7 H 0.5492 1.1696 1.0323 7
8 H 0.5402 1.3874 -0.6961 8
9 H -1.1074 -0.9077 0.9721 9