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 108.8 109.0 -0.2
CF3COOH trifluoroacetic acid 109.4 109.0 0.4
CF2CCl2 difluorodichloroethylene 112.1 112.0 0.1
CHF2CHF2 1,1,2,2-tetrafluoroethane 107.4 109.2 -1.8
CF3OF Trifluoromethylhypofluorite 109.4 110.1 -0.7
CF2 Difluoromethylene 104.9 104.1 0.8

MP4=FULL/3-21G for aFCF

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -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 histogram chart histogram chart
-2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHF2CHF2 1,1,2,2-tetrafluoroethane -1.8
Most positive difference CF2 Difluoromethylene 0.8