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
CH3Cl Methyl chloride 108.2 108.3 -0.1
CH2Cl2 Methylene chloride 108.1 108.1 0.1
CHFClBr fluorochlorobromomethane 108.5 109.0 -0.5
HCCl Chloromethylene 101.4 101.8 -0.4

MP2=FULL/aug-cc-pVDZ for aHCCl

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


Differences greater than 0.6 are in the 0.6 bin. Differences less than -0.6 are in the -0.6 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
-0.6 -0.5 -0.4 -0.3 -0.2 -0.1 1.11022302462516E-16 0.1 0.2 0.3 0.4 0.5 0.6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHFClBr fluorochlorobromomethane -0.5
Most positive difference CH2Cl2 Methylene chloride 0.1