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 |
---|---|---|---|---|
SiF2 | Silicon difluoride | 100.8 | 100.8 | -0.0 |
SiHF3 | trifluorosilane | 108.2 | 108.3 | -0.1 |
SiH2F2 | difluorosilane | 107.8 | 107.9 | -0.2 |
MP2/cc-pVQZ for aFSiF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.18 | -0.16 | -0.14 | -0.12 | -0.1 | -0.08 | -0.06 | -0.04 | -0.02 | 0 | 0.02 | 0.04 | 0.06 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH2F2 | difluorosilane | -0.2 |
Most positive difference | SiF2 | Silicon difluoride | -0.0 |