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 | 94.5 | 1.6 |
F2SO | Thionyl Fluoride | 92.8 | 92.2 | 0.6 |
SF4 | Sulfur tetrafluoride | 173.1 | 172.2 | 0.9 |
SF4 | Sulfur tetrafluoride | 101.6 | 101.7 | -0.1 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.5 | 0.3 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 111.8 | 1.0 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.4 | 0.3 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 88.9 | -0.5 |
SF2 | sulfur difluoride | 98.0 | 98.4 | -0.4 |
MP2=FULL/6-31+G** for aFSF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF5Cl | sulfur chloropentafluoride | -0.5 |
Most positive difference | SO2F2 | Sulfuryl fluoride | 1.6 |