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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 NH2SH (Thiohydroxylamine)
Species Name Level
NH2SH Thiohydroxylamine HF/6-31G*
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nh2sh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0162 1.0974 0.0000 1
2 S 0.0162 -0.6125 0.0000 2
3 H -1.2968 -0.7957 0.0000 3
4 H 0.4625 1.4572 0.8180 4
5 H 0.4625 1.4572 -0.8180 5