return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH2F2 Methane, difluoro- 108.5 108.5 -0.0
CH3CHF2 Ethane, 1,1-difluoro- 107.4 106.9 0.5
CH2CF2 Ethene, 1,1-difluoro- 110.6 111.5 -0.9
CHF2Cl difluorochloromethane 107.0 107.6 -0.6
CHF3 Methane, trifluoro- 108.6 108.5 0.1
CF3Br Bromotrifluoromethane 108.8 108.7 0.1
CF2Cl2 difluorodichloromethane 106.2 108.2 -2.0
CF3Cl Methane, chlorotrifluoro- 108.6 108.8 -0.2
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 112.1 111.6 0.5
C2F4 Tetrafluoroethylene 112.4 118.1 -5.7
CF2O Carbonic difluoride 108.0 107.9 0.1
CBrClF2 Methane, bromochlorodifluoro- 106.8 108.4 -1.6
CF3CN Acetonitrile, trifluoro- 109.2 108.4 0.8
C2HF3 Trifluoroethylene 112.0 111.8 0.2
CHF2CHF2 1,1,2,2-tetrafluoroethane 107.4 108.5 -1.1
CF3OF Trifluoromethylhypofluorite 109.4 109.1 0.3
CH3CF3 Ethane, 1,1,1-trifluoro- 106.9 109.4 -2.5
F2CCCF2 tetrafluoroallene 108.5 109.5 -1.0
CF2 Difluoromethylene 104.9 104.8 0.1
CF3 Trifluoromethyl radical 110.8 110.9 -0.2

wB97X-D/aug-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 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart 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 C2F4 Tetrafluoroethylene -5.7
Most positive difference C3F8 perfluoropropane 2.0