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
CHCl3 Chloroform 108.0 108.9 -1.0
CH3Cl Methyl chloride 108.2 108.3 -0.2
CH2Cl2 Methylene chloride 108.1 108.2 -0.1
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 112.6 116.3 -3.8
CH2FCl fluorochloromethane 109.4 107.6 1.8
CHFClBr fluorochlorobromomethane 108.5 108.7 -0.2
HCCl Chloromethylene 101.4 102.4 -1.0

CCSD/aug-cc-pVTZ for aHCCl

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


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

  Species Name Difference (degrees)
Most negative difference CHClCHCl Ethene, 1,2-dichloro-, (Z)- -3.8
Most positive difference CH2FCl fluorochloromethane 1.8