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
C2H6O2S Dimethyl sulfone 121.0 120.2 0.8
SO2F2 Sulfuryl fluoride 124.0 125.1 -1.1
SO2 Sulfur dioxide 119.5 118.9 0.6
SO3 Sulfur trioxide 120.0 120.0 0.0
H2SO4 Sulfuric acid 101.3 101.0 0.3
H2SO4 Sulfuric acid 123.3 123.7 -0.4
SO2Cl2 Sulfuryl chloride 130.4 122.9 7.5

M06-2X/3-21G* for aOSO

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


Differences greater than 10 are in the 10 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-2 -1 0 1 2 3 4 5 6 7 8 9 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference SO2F2 Sulfuryl fluoride -1.1
Most positive difference SO2Cl2 Sulfuryl chloride 7.5