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
BF3 Borane, trifluoro- 120.0 120.0 -0.0
BHF2 Difluoroborane 118.3 118.2 0.1
B2F4 Diboron tetrafluoride 117.3 117.0 0.3
BClF2 Chlorodifluoroborane 118.1 119.2 -1.1

B97D3/aug-cc-pVTZ for aFBF

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


Differences greater than 1.2 are in the 1.2 bin. Differences less than -1.2 are in the -1.2 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
-1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1 1.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference BClF2 Chlorodifluoroborane -1.1
Most positive difference B2F4 Diboron tetrafluoride 0.3