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 100.1 104.3 -4.2
Cl3PO Phosphoryl chloride 103.7 103.9 -0.2

B97D3/6-311G** for aClPCl

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


Differences greater than 1.5 are in the 1.5 bin. Differences less than -4.5 are in the -4.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference PCl3 Phosphorus trichloride -4.2
Most positive difference Cl3PO Phosphoryl chloride -0.2