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 |
SF4 | Sulfur tetrafluoride | 173.1 | 164.1 | 9.0 |
SF4 | Sulfur tetrafluoride | 101.6 | 106.5 | -5.0 |
SF4 | Sulfur tetrafluoride | 87.8 | 85.2 | 2.6 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 115.2 | -2.4 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 84.5 | 1.2 |
SF2 | sulfur difluoride | 98.0 | 99.3 | -1.3 |
B2PLYP=FULLultrafine/3-21G for aFSF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -5.0 |
Most positive difference | SF4 | Sulfur tetrafluoride | 9.0 |