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 -0.2
CH2Cl2 Methylene chloride 108.1 108.1 0.1
CHF2Cl difluorochloromethane 110.7 109.3 1.4
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 105.0 4.0
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 112.6 116.2 -3.6
CH2FCl fluorochloromethane 109.4 107.4 2.0
CHFClBr fluorochlorobromomethane 108.5 108.7 -0.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 106.5 105.8 0.7

B2PLYP/cc-pVTZ for aHCCl

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


Differences greater than 8 are in the 8 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 histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHClCHCl Ethene, 1,2-dichloro-, (Z)- -3.6
Most positive difference CH2ClCHClCH3 Propane, 1,2-dichloro- 4.0