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
CF2Cl2 difluorodichloromethane 109.5 109.3 0.2
CF3Cl Methane, chlorotrifluoro- 110.3 110.2 0.1
CHFClBr fluorochlorobromomethane 109.9 109.6 0.3
CFCl chlorofluoromethylene 107.6 106.3 1.3

CCSD(T)=FULL/cc-pVDZ for aFCCl

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


Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 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
-0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2 2.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF3Cl Methane, chlorotrifluoro- 0.1
Most positive difference CFCl chlorofluoromethylene 1.3