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
PCl3 Phosphorus trichloride 100.1 103.2 -3.1
Cl3PO Phosphoryl chloride 103.7 103.0 0.7

MP2/6-31G(2df,p) for aClPCl

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


Differences greater than 2.5 are in the 2.5 bin. Differences less than -3.5 are in the -3.5 bin.

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

  Species Name Difference (degrees)
Most negative difference PCl3 Phosphorus trichloride -3.1
Most positive difference Cl3PO Phosphoryl chloride 0.7