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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 55
Choose the bonds for C4H9SH (1-Butanethiol)
Species Name Level
C4H9SH 1-Butanethiol HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 1.4023 -1.8418 0.0000 1
2 C -0.2123 -0.9855 0.0000 2
3 C 0.0000 0.5275 0.0000 3
4 C -1.3242 1.2958 0.0000 4
5 C -1.1255 2.8113 0.0000 5
6 H 0.9481 -3.0884 0.0000 6
7 H -0.7705 -1.2852 0.8778 7
8 H -0.7705 -1.2852 -0.8778 8
9 H 0.5839 0.8089 -0.8722 9
10 H 0.5839 0.8089 0.8722 10
11 H -1.9085 1.0083 0.8711 11
12 H -1.9085 1.0083 -0.8711 12
13 H -2.0784 3.3308 0.0000 13
14 H -0.5722 3.1338 0.8772 14
15 H -0.5722 3.1338 -0.8772 15