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- 108.5 109.5 -1.1
CH3CHF2 Ethane, 1,1-difluoro- 107.4 108.1 -0.7
CH2CF2 Ethene, 1,1-difluoro- 110.6 110.0 0.6
CHF2Cl difluorochloromethane 107.0 110.3 -3.3
CHF3 Methane, trifluoro- 108.6 108.5 0.1
CF3Br Bromotrifluoromethane 108.8 109.0 -0.2
CF2Cl2 difluorodichloromethane 106.2 110.7 -4.5
CF3Cl Methane, chlorotrifluoro- 108.6 110.0 -1.4
CF3COOH trifluoroacetic acid 109.4 109.0 0.4
C3F8 perfluoropropane 107.0 109.9 -2.9
C3F8 perfluoropropane 109.3 109.2 0.1
CF2CCl2 difluorodichloroethylene 112.1 111.9 0.2
CF2O Carbonic difluoride 108.0 107.7 0.3
CBrClF2 Methane, bromochlorodifluoro- 106.8 109.8 -3.0
C2HF3 Trifluoroethylene 112.0 112.3 -0.3
CHF2CHF2 1,1,2,2-tetrafluoroethane 107.4 109.2 -1.8
CF3OF Trifluoromethylhypofluorite 109.4 110.2 -0.8
F2CCCF2 tetrafluoroallene 108.5 108.2 0.3
CF2 Difluoromethylene 104.9 104.3 0.5
CF3 Trifluoromethyl radical 110.8 111.7 -1.0

MP2=FULL/3-21G for aFCF

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


Differences greater than 1.5 are in the 1.5 bin. Differences less than -4.5 are in the -4.5 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 histogram chart histogram chart histogram chart histogram chart
-4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF2Cl2 difluorodichloromethane -4.5
Most positive difference CH2CF2 Ethene, 1,1-difluoro- 0.6