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
CH2F2 Methane, difluoro- 108.5 108.8 -0.3
CH3CHF2 Ethane, 1,1-difluoro- 107.4 107.1 0.3
CHF3 Methane, trifluoro- 108.6 108.6 -0.0
CF3Br Bromotrifluoromethane 108.8 108.8 -0.0
CF2Cl2 difluorodichloromethane 106.2 108.2 -1.9
CF3Cl Methane, chlorotrifluoro- 108.6 108.8 -0.2
CF3COOH trifluoroacetic acid 109.4 108.7 0.7
CF2CCl2 difluorodichloroethylene 112.1 111.7 0.4
CF2O Carbonic difluoride 108.0 107.9 0.1
CHF2CHF2 1,1,2,2-tetrafluoroethane 107.4 108.4 -1.0
CF3OF Trifluoromethylhypofluorite 109.4 110.2 -0.8
F2CCCF2 tetrafluoroallene 108.5 109.4 -0.9
CF2 Difluoromethylene 104.9 104.7 0.1

B3PW91/TZVP 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
histogram chart 2 histogram chart histogram chart histogram chart
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 CF2Cl2 difluorodichloromethane -1.9
Most positive difference CF3COOH trifluoroacetic acid 0.7