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 100.1 101.2 -1.1
Cl3PO Phosphoryl chloride 103.7 102.8 0.9

BLYP/3-21G* for aClPCl

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


Differences greater than 1.2 are in the 1.2 bin. Differences less than -1.2 are in the -1.2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1 1.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference PCl3 Phosphorus trichloride -1.1
Most positive difference Cl3PO Phosphoryl chloride 0.9