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- 108.5 108.3 0.2
CH3CHF2 Ethane, 1,1-difluoro- 107.4 106.8 0.6
CHF3 Methane, trifluoro- 108.6 108.4 0.2
CF3Br Bromotrifluoromethane 108.8 108.6 0.2
CF2Cl2 difluorodichloromethane 106.2 107.8 -1.6
CF3Cl Methane, chlorotrifluoro- 108.6 108.6 -0.0
CF2O Carbonic difluoride 108.0 107.6 0.4
CF2 Difluoromethylene 104.9 104.8 0.1
CF3 Trifluoromethyl radical 110.8 111.3 -0.5

B2PLYP=FULLultrafine/aug-cc-pVTZ for aFCF

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


Differences greater than 0.600000000000001 are in the 0.600000000000001 bin. Differences less than -1.8 are in the -1.8 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
-1.8 -1.6 -1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.600000000000001
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF2Cl2 difluorodichloromethane -1.6
Most positive difference CH3CHF2 Ethane, 1,1-difluoro- 0.6