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
CF3Br Bromotrifluoromethane 110.1 110.4 -0.3
CBrClF2 Methane, bromochlorodifluoro- 108.6 109.5 -0.9
CH2BrF Methane, bromofluoro- 111.0 110.6 0.4
CHFClBr fluorochlorobromomethane 109.0 109.7 -0.7

CISD/3-21G* for aFCBr

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


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

  Species Name Difference (degrees)
Most negative difference CBrClF2 Methane, bromochlorodifluoro- -0.9
Most positive difference CH2BrF Methane, bromofluoro- 0.4