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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 SiCl3CH3 (methyltrichlorosilane)
Species Name Level
SiCl3CH3 methyltrichlorosilane HF/6-31G*
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sicl3ch3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Si 0.0000 0.0000 0.2535 1
2 C 0.0000 0.0000 2.1123 2
3 Cl 0.0000 1.9171 -0.4646 3
4 Cl 1.6602 -0.9585 -0.4646 4
5 Cl -1.6602 -0.9585 -0.4646 5
6 H 0.0000 -1.0167 2.4909 6
7 H 0.8805 0.5084 2.4909 7
8 H -0.8805 0.5084 2.4909 8