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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 CH3SH2+ (protonated methylsulfide)
Species Name Level
CH3SH2+ protonated methylsulfide HF/6-31G*
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ch3sh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0605 1.2033 0.0000 1
2 S 0.0605 -0.6283 0.0000 2
3 H -0.9512 1.5761 0.0000 3
4 H 0.5975 1.5106 0.8853 4
5 H 0.5975 1.5106 -0.8853 5
6 H -0.7871 -0.8819 -0.9901 6
7 H -0.7871 -0.8819 0.9901 7