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 87.5 -0.1
ClF3 Chlorine trifluoride 174.9 175.0 -0.1
ClF5 chlorinepentafluoride 86.5 85.8 0.7
ClOF3 Chlorine trifluoride oxide 87.9 86.2 1.7

B3PW91/6-311G* for aFClF

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


Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 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 histogram chart
-0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2 2.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference ClF3 Chlorine trifluoride -0.1
Most positive difference ClOF3 Chlorine trifluoride oxide 1.7