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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 C2H4N2S2 (Ethanedithioamide)
Species Name Level
C2H4N2S2 Ethanedithioamide HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0536 0.7688 0.0000 1
2 C 0.0536 -0.7688 0.0000 2
3 S 1.2844 1.7504 0.0000 3
4 S -1.2844 -1.7504 0.0000 4
5 N -1.2844 1.2183 0.0000 5
6 N 1.2844 -1.2183 0.0000 6
7 H -2.0578 0.5857 0.0000 7
8 H -1.4437 2.2012 0.0000 8
9 H 2.0578 -0.5857 0.0000 9
10 H 1.4437 -2.2012 0.0000 10