Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
SiCl3CH3 | methyltrichlorosilane | 108.6 | 108.5 | 0.1 |
SiH2Cl2 | dichlorosilane | 109.7 | 111.0 | -1.3 |
SiHCl3 | Trichlorosilane | 109.4 | 109.8 | -0.4 |
SiCl4 | Silane, tetrachloro- | 109.5 | 109.5 | -0.0 |
SiCl2 | Dichlorosilylene | 104.2 | 102.4 | 1.8 |
PBEPBE/6-31G* for aClSiCl
10 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH2Cl2 | dichlorosilane | -1.3 |
Most positive difference | SiCl2 | Dichlorosilylene | 1.8 |