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 121.0 121.6 -0.6
SO2F2 Sulfuryl fluoride 124.0 126.3 -2.3
SO2 Sulfur dioxide 119.5 117.9 1.6
SO3 Sulfur trioxide 120.0 120.0 0.0
H2SO4 Sulfuric acid 101.3 101.2 0.1
H2SO4 Sulfuric acid 123.3 125.7 -2.4
SO2Cl2 Sulfuryl chloride 130.4 124.1 6.3

BLYP/cc-pVDZ for aOSO

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


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

  Species Name Difference (degrees)
Most negative difference H2SO4 Sulfuric acid -2.4
Most positive difference SO2Cl2 Sulfuryl chloride 6.3