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
ClSSCl Disulfur dichloride 108.2 107.4 0.8
ClS2 Sulfur chloride 110.3 110.6 -0.3

MP2=FULL/6-311G* for aSSCl

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


Differences greater than 0.8 are in the 0.8 bin. Differences less than -0.4 are in the -0.4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.4 -0.3 -0.2 -0.1 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference ClS2 Sulfur chloride -0.3
Most positive difference ClSSCl Disulfur dichloride 0.8