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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 CH3CSCH3 (Thioacetone)
Species Name Level
CH3CSCH3 Thioacetone HF/6-31G*
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ch3csch3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.2468 1
2 S 0.0000 0.0000 1.3703 2
3 C 0.0000 1.2666 -1.0619 3
4 C 0.0000 -1.2666 -1.0619 4
5 H 0.0000 2.1445 -0.4340 5
6 H 0.0000 -2.1445 -0.4340 6
7 H 0.8739 1.2866 -1.7085 7
8 H -0.8739 1.2866 -1.7085 8
9 H -0.8739 -1.2866 -1.7085 9
10 H 0.8739 -1.2866 -1.7085 10