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 | 108.5 | 1.0 |
SiH2Cl2 | dichlorosilane | 111.3 | 112.6 | -1.3 |
SiH4 | Silane | 109.5 | 109.5 | -0.0 |
SiH3Cl | chlorosilane | 110.6 | 110.2 | 0.4 |
SiH3F | monofluorosilane | 110.6 | 109.3 | 1.3 |
SiH3 | Silyl radical | 110.5 | 111.1 | -0.6 |
SiH3+ | Silyl cation | 120.0 | 120.0 | -0.0 |
SiH2F2 | difluorosilane | 114.6 | 112.5 | 2.1 |
B2PLYP=FULLultrafine/3-21G* for aHSiH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
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 | SiH2F2 | difluorosilane | 2.1 |