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 | 111.2 | -0.5 |
SiH3F | monofluorosilane | 108.3 | 109.7 | -1.4 |
HSiF | fluorosilylene | 96.9 | 98.9 | -2.0 |
B3LYP/3-21G* for aHSiF
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-2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.400000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HSiF | fluorosilylene | -2.0 |
Most positive difference | SiHF3 | trifluorosilane | -0.5 |