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 -0.1
CH3CHF2 Ethane, 1,1-difluoro- 107.4 106.9 0.5
CHF3 Methane, trifluoro- 108.6 108.5 0.1
CF3Br Bromotrifluoromethane 108.8 108.8 0.0
CF2Cl2 difluorodichloromethane 106.2 108.1 -1.8
CF3Cl Methane, chlorotrifluoro- 108.6 108.7 -0.1
CF2CCl2 difluorodichloroethylene 112.1 111.7 0.4
CF2O Carbonic difluoride 108.0 107.8 0.2
CBrClF2 Methane, bromochlorodifluoro- 106.8 108.1 -1.3
CHF2CHF2 1,1,2,2-tetrafluoroethane 107.4 108.3 -0.9
CF3OF Trifluoromethylhypofluorite 109.4 110.2 -0.8
F2CCCF2 tetrafluoroallene 108.5 109.3 -0.8
CF2 Difluoromethylene 104.9 104.8 0.1

mPW1PW91/aug-cc-pVTZ for aFCF

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


Differences greater than 0.400000000000001 are in the 0.400000000000001 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-2 -1.8 -1.6 -1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.400000000000001
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF2Cl2 difluorodichloromethane -1.8
Most positive difference CH3CHF2 Ethane, 1,1-difluoro- 0.5