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
ClF3 Chlorine trifluoride 87.5 120.0 -32.6
ClF3 Chlorine trifluoride 174.9 120.0 54.9
ClF5 chlorinepentafluoride 86.5 85.4 1.1

B97D3/3-21G for aFClF

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


Differences greater than 80 are in the 80 bin. Differences less than -40 are in the -40 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
-40 -30 -20 -10 0 10 20 30 40 50 60 70 80
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference ClF3 Chlorine trifluoride -32.6
Most positive difference ClF3 Chlorine trifluoride 54.9