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
SO2F2 Sulfuryl fluoride 124.0 125.3 -1.4
SO2 Sulfur dioxide 119.5 119.1 0.4
SO3 Sulfur trioxide 120.0 120.0 -0.0
H2SO4 Sulfuric acid 101.3 101.8 -0.5
H2SO4 Sulfuric acid 123.3 124.5 -1.2

MP2/cc-pVTZ for aOSO

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


Differences greater than 1 are in the 1 bin. Differences less than -1.4 are in the -1.4 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
-1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference SO2F2 Sulfuryl fluoride -1.4
Most positive difference SO2 Sulfur dioxide 0.4