return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
F2SO Thionyl Fluoride 92.8 93.5 -0.7
SF4 Sulfur tetrafluoride 173.1 174.7 -1.6
SF4 Sulfur tetrafluoride 101.6 100.7 0.9
SF4 Sulfur tetrafluoride 87.8 88.3 -0.5
SOF4 Sulfur tetrafluoride oxide 112.8 113.7 -0.9
SOF4 Sulfur tetrafluoride oxide 85.7 85.5 0.2
SF5Cl sulfur chloropentafluoride 88.4 89.5 -1.1
SF2 sulfur difluoride 98.0 99.8 -1.8

BLYP/cc-pV(T+d)Z for aFSF

Histogram of angle differences (in degrees) vs number of species


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-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 -1.8
Most positive difference SF4 Sulfur tetrafluoride 0.9