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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles


Click on entry for experimental details.
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 94.7 1.4
F2SO Thionyl Fluoride 92.8 92.6 0.2
SF4 Sulfur tetrafluoride 173.1 171.8 1.3
SF4 Sulfur tetrafluoride 101.6 100.0 1.5
SF4 Sulfur tetrafluoride 87.8 87.4 0.4
SOF4 Sulfur tetrafluoride oxide 112.8 117.3 -4.5
SOF4 Sulfur tetrafluoride oxide 85.7 84.9 0.8
SF5Cl sulfur chloropentafluoride 88.4 89.7 -1.3
SF2 sulfur difluoride 98.0 101.4 -3.3

LSDA/3-21G* for aFSF

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


Differences greater than 1.5 are in the 1.5 bin. Differences less than -4.5 are in the -4.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference SOF4 Sulfur tetrafluoride oxide -4.5
Most positive difference SF4 Sulfur tetrafluoride 1.5