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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 CH3CSNH2 (Ethanethioamide)
Species Name Level
CH3CSNH2 Ethanethioamide HF/6-31G*
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ch3csnh2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.2856 0.0701 -0.0139 1
2 S -1.3607 -0.1183 0.0007 2
3 C 1.2355 -1.1026 -0.0007 3
4 N 0.8695 1.2616 -0.0012 4
5 H 0.8058 -1.9329 -0.5392 5
6 H 2.1998 -0.8500 -0.4300 6
7 H 1.3865 -1.4100 1.0290 7
8 H 1.8589 1.3668 -0.0020 8
9 H 0.3070 2.0830 0.0284 9