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 |
---|---|---|---|---|
Si2H6 | disilane | 109.5 | 108.8 | 0.7 |
SiH2Cl2 | dichlorosilane | 111.3 | 112.8 | -1.5 |
SiH4 | Silane | 109.5 | 109.5 | -0.0 |
SiH3Cl | chlorosilane | 110.6 | 110.6 | 0.1 |
SiH3F | monofluorosilane | 110.6 | 110.5 | 0.1 |
SiH3 | Silyl radical | 110.5 | 111.2 | -0.7 |
SiH3+ | Silyl cation | 120.0 | 120.0 | 0.0 |
SiH2F2 | difluorosilane | 114.6 | 114.3 | 0.3 |
MP2=FULL/cc-pVQZ for aHSiH
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-1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH2Cl2 | dichlorosilane | -1.5 |
Most positive difference | Si2H6 | disilane | 0.7 |