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- 108.5 109.0 -0.5
CH3CHF2 Ethane, 1,1-difluoro- 107.4 107.2 0.2
CH2CF2 Ethene, 1,1-difluoro- 110.6 109.7 0.9
CHF2Cl difluorochloromethane 107.0 108.6 -1.6
CHF3 Methane, trifluoro- 108.6 108.4 0.2
CF3Br Bromotrifluoromethane 108.8 109.0 -0.2
CF2Cl2 difluorodichloromethane 106.2 108.4 -2.2
CF3Cl Methane, chlorotrifluoro- 108.6 108.9 -0.3
CF4 Carbon tetrafluoride 109.5 109.5 -0.0
CF3COOH trifluoroacetic acid 109.4 108.9 0.5
C3F8 perfluoropropane 107.0 109.5 -2.5
C3F8 perfluoropropane 109.3 109.0 0.3
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- 106.8 108.5 -1.7
CF3CN Acetonitrile, trifluoro- 109.2 108.8 0.5
C2HF3 Trifluoroethylene 112.0 112.2 -0.2
CHF2CHF2 1,1,2,2-tetrafluoroethane 107.4 108.8 -1.4
CF3OF Trifluoromethylhypofluorite 109.4 110.4 -1.0
CF3OF Trifluoromethylhypofluorite 109.4 110.4 -1.0
F2CCCF2 tetrafluoroallene 108.5 109.1 -0.6
CF2 Difluoromethylene 104.9 104.1 0.7

SVWN/cc-pVDZ for aFCF

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart 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 histogram chart
-2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3F8 perfluoropropane -2.5
Most positive difference CH2CF2 Ethene, 1,1-difluoro- 0.9