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 |
---|---|---|---|---|
SF6 | Sulfur Hexafluoride | 90.0 | 90.0 | 0.0 |
SF6 | Sulfur Hexafluoride | 180.0 | 180.0 | 0.0 |
SO2F2 | Sulfuryl fluoride | 96.1 | 94.9 | 1.2 |
F2SO | Thionyl Fluoride | 92.8 | 93.5 | -0.7 |
SF4 | Sulfur tetrafluoride | 173.1 | 174.5 | -1.4 |
SF4 | Sulfur tetrafluoride | 101.6 | 100.7 | 0.9 |
SF4 | Sulfur tetrafluoride | 87.8 | 88.2 | -0.4 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 113.4 | -0.6 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.4 | 0.3 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.4 | -1.0 |
SF2 | sulfur difluoride | 98.0 | 99.7 | -1.6 |
BLYP/cc-pVTZ for aFSF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF2 | sulfur difluoride | -1.6 |
Most positive difference | SO2F2 | Sulfuryl fluoride | 1.2 |