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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 CHSNH2 (thioformamide)
Species Name Level
CHSNH2 thioformamide HF/6-31G*
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chsnh2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.6373 0.0000 1
2 S -0.7640 -0.8153 0.0000 2
3 N 1.3089 0.8367 0.0000 3
4 H -0.5661 1.5563 0.0000 4
5 H 1.9293 0.0565 0.0000 5
6 H 1.6992 1.7518 0.0000 6