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

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Species Name Experimental Angle Calculated Angle Difference
CH2F2 Methane, difluoro- 108.5 109.8 -1.4
CH3CHF2 Ethane, 1,1-difluoro- 107.4 108.4 -1.0
CH2CF2 Ethene, 1,1-difluoro- 110.6 110.0 0.6
CHF2Cl difluorochloromethane 107.0 110.7 -3.7
CHF3 Methane, trifluoro- 108.6 108.5 0.1
CF3Br Bromotrifluoromethane 108.8 109.3 -0.5
CF2Cl2 difluorodichloromethane 106.2 111.3 -5.0
CF3Cl Methane, chlorotrifluoro- 108.6 110.4 -1.8
CF4 Carbon tetrafluoride 109.5 109.5 -0.0
CF3COOH trifluoroacetic acid 109.4 109.2 0.2
C3F8 perfluoropropane 107.0 109.8 -2.8
C3F8 perfluoropropane 109.3 109.2 0.1
CF2CCl2 difluorodichloroethylene 112.1 112.4 -0.3
C2F4 Tetrafluoroethylene 112.4 113.7 -1.3
CF2O Carbonic difluoride 108.0 107.6 0.4
CBrClF2 Methane, bromochlorodifluoro- 106.8 110.4 -3.6
CF3CN Acetonitrile, trifluoro- 109.2 108.7 0.5
C2HF3 Trifluoroethylene 112.0 112.4 -0.4
CHF2CHF2 1,1,2,2-tetrafluoroethane 107.4 109.3 -1.9
CF3OF Trifluoromethylhypofluorite 109.4 110.4 -1.0
CH3CF3 Ethane, 1,1,1-trifluoro- 106.9 107.7 -0.8
F2CCCF2 tetrafluoroallene 108.5 108.0 0.5
CF2 Difluoromethylene 104.9 103.7 1.1
CF3 Trifluoromethyl radical 110.8 111.5 -0.7

PBEPBE/3-21G for aFCF

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart 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
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF2Cl2 difluorodichloromethane -5.0
Most positive difference CF2 Difluoromethylene 1.1