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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 SiH3CCl3 ((trichloromethyl)silane)
Species Name Level
SiH3CCl3 (trichloromethyl)silane HF/6-31G*
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sih3ccl3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Si 0.0000 0.0000 1.8825 1
2 C 0.0000 0.0000 -0.0489 2
3 H 0.0000 -1.4020 2.3161 3
4 H 1.2142 0.7010 2.3161 4
5 H -1.2142 0.7010 2.3161 5
6 Cl 0.0000 1.6767 -0.6473 6
7 Cl 1.4521 -0.8384 -0.6473 7
8 Cl -1.4521 -0.8384 -0.6473 8