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 |
---|---|---|---|---|
SiHF3 | trifluorosilane | 110.7 | 111.6 | -0.9 |
SiH3F | monofluorosilane | 108.3 | 108.6 | -0.3 |
HSiF | fluorosilylene | 96.9 | 95.9 | 1.0 |
B3LYP/6-31G for aHSiF
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-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiHF3 | trifluorosilane | -0.9 |
Most positive difference | HSiF | fluorosilylene | 1.0 |