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- 108.5 107.9 0.6
CH3CHF2 Ethane, 1,1-difluoro- 107.4 106.1 1.3
CHF3 Methane, trifluoro- 108.6 108.0 0.5
CF3Br Bromotrifluoromethane 108.8 107.8 1.0
CF2Cl2 difluorodichloromethane 106.2 107.0 -0.8
CF3Cl Methane, chlorotrifluoro- 108.6 108.1 0.5
CF2CCl2 difluorodichloroethylene 112.1 111.3 0.8
CF2O Carbonic difluoride 108.0 107.3 0.7
F2CCCF2 tetrafluoroallene 108.5 109.2 -0.7
CF2 Difluoromethylene 104.9 103.1 1.8

wB97X-D/CEP-121G for aFCF

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 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
-1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF2Cl2 difluorodichloromethane -0.8
Most positive difference CF2 Difluoromethylene 1.8