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 108.2 108.8 -0.6
CH2Cl2 Methylene chloride 108.1 108.3 -0.2
CHF2Cl difluorochloromethane 110.7 108.6 2.2
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 112.6 116.6 -4.0
CH2FCl fluorochloromethane 109.4 107.3 2.1
CHFClBr fluorochlorobromomethane 108.5 108.0 0.5
HCCl Chloromethylene 101.4 102.0 -0.6

MP2=FULL/6-31G(2df,p) for aHCCl

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 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
-5 -4 -3 -2 -1 0 1 2 3 4 5 6 7
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHClCHCl Ethene, 1,2-dichloro-, (Z)- -4.0
Most positive difference CHF2Cl difluorochloromethane 2.2