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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 53
Choose the bonds for C3H3NS (Thiazole)
Species Name Level
C3H3NS Thiazole HF/6-31G*
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thiazole.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0000 1.1800 0.0000 1
2 C -1.1917 -0.0705 0.0000 2
3 C 1.2178 -0.0442 0.0000 3
4 N -0.7389 -1.2621 0.0000 4
5 C 0.6387 -1.2542 0.0000 5
6 H -2.2381 0.1647 0.0000 6
7 H 2.2609 0.1927 0.0000 7
8 H 1.1609 -2.1901 0.0000 8