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 -0.2
CBrClF2 Methane, bromochlorodifluoro- 108.6 110.9 -2.4
CH2BrF Methane, bromofluoro- 111.0 112.0 -1.0
CHFClBr fluorochlorobromomethane 109.0 111.5 -2.5

MP2=FULL/STO-3G for aFCBr

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 CHFClBr fluorochlorobromomethane -2.5
Most positive difference CF3Br Bromotrifluoromethane -0.2