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
BrF3 Bromine trifluoride 86.2 86.3 -0.0
BrF5 bromine pentafluoride 84.8 84.8 0.0
BrF5 bromine pentafluoride 89.5 89.5 0.0

B3LYP/SDD for aFBrF

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


Differences greater than 0.015 are in the 0.015 bin. Differences less than -0.045 are in the -0.045 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
-0.045 -0.04 -0.035 -0.03 -0.025 -0.02 -0.015 -0.01 -0.005 0 0.005 0.01 0.015
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference BrF3 Bromine trifluoride -0.0
Most positive difference BrF5 bromine pentafluoride 0.0