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- 108.5 108.6 -0.2
CH3CHF2 Ethane, 1,1-difluoro- 107.4 107.0 0.4
CH2CF2 Ethene, 1,1-difluoro- 110.6 111.6 -1.0
CHF2Cl difluorochloromethane 107.0 107.7 -0.7
CHF3 Methane, trifluoro- 108.6 108.5 0.1
CF3Br Bromotrifluoromethane 108.8 109.0 -0.2
CF2Cl2 difluorodichloromethane 106.2 108.1 -1.8
CF3Cl Methane, chlorotrifluoro- 108.6 108.7 -0.1
CF4 Carbon tetrafluoride 109.5 109.5 -0.0
CF3COOH trifluoroacetic acid 109.4 108.7 0.7
C3F8 perfluoropropane 107.0 109.5 -2.5
C3F8 perfluoropropane 109.3 107.3 2.0
CF2CCl2 difluorodichloroethylene 112.1 111.7 0.4
C2F4 Tetrafluoroethylene 112.4 118.1 -5.7
CF2O Carbonic difluoride 108.0 107.7 0.3
CF3CN Acetonitrile, trifluoro- 109.2 108.3 1.0
C2HF3 Trifluoroethylene 112.0 111.9 0.1
CF3OF Trifluoromethylhypofluorite 109.4 109.2 0.2
CH3CF3 Ethane, 1,1,1-trifluoro- 106.9 109.5 -2.5
F2CCCF2 tetrafluoroallene 108.5 109.2 -0.7
CF2 Difluoromethylene 104.9 104.8 0.1
CF3 Trifluoromethyl radical 110.8 110.9 -0.2

B2PLYP/cc-pVTZ 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 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 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 C2F4 Tetrafluoroethylene -5.7
Most positive difference C3F8 perfluoropropane 2.0