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 89.2 -3.0
BrF5 bromine pentafluoride 84.8 87.1 -2.3
BrF5 bromine pentafluoride 89.5 89.9 -0.3

BLYP/6-31+G** for aFBrF

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


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

  Species Name Difference (degrees)
Most negative difference BrF3 Bromine trifluoride -3.0
Most positive difference BrF5 bromine pentafluoride -0.3