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 108.2 108.2 -0.1
CH2Cl2 Methylene chloride 108.1 108.3 -0.2
CHF2Cl difluorochloromethane 110.7 108.5 2.2
CH2FCl fluorochloromethane 109.4 107.3 2.1
CH2ClI chloroiodomethane 108.7 108.8 -0.1
CHFClBr fluorochlorobromomethane 108.5 108.5 0.0
HCCl Chloromethylene 101.4 102.7 -1.3

CISD/3-21G* for aHCCl

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


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

  Species Name Difference (degrees)
Most negative difference HCCl Chloromethylene -1.3
Most positive difference CHF2Cl difluorochloromethane 2.2