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
PF3 Phosphorus trifluoride 97.7 102.7 -5.0
F3PO Phosphoryl fluoride 101.3 100.5 0.8
PF2 Phosphorus difluoride 98.5 98.6 -0.1

wB97X-D/6-31+G** for aFPF

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


Differences greater than 1 are in the 1 bin. Differences less than -5 are in the -5 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
-5 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference PF3 Phosphorus trifluoride -5.0
Most positive difference F3PO Phosphoryl fluoride 0.8