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
CHF2Cl difluorochloromethane 110.1 109.7 0.4
CFCl3 Trichloromonofluoromethane 108.4 107.9 0.6
CF2Cl2 difluorodichloromethane 109.5 109.2 0.3
CF3Cl Methane, chlorotrifluoro- 110.3 110.5 -0.2
CH2FCl fluorochloromethane 110.1 110.0 0.1
CFCl chlorofluoromethylene 107.6 106.1 1.5

MP2/CEP-31G* for aFCCl

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


Differences greater than 2 are in the 2 bin. Differences less than -0.4 are in the -0.4 bin.

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

  Species Name Difference (degrees)
Most negative difference CF3Cl Methane, chlorotrifluoro- -0.2
Most positive difference CFCl chlorofluoromethylene 1.5