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 108.0 108.4 -0.4
CH3Cl Methyl chloride 108.2 106.7 1.4
CH2Cl2 Methylene chloride 108.1 107.8 0.3
CHF2Cl difluorochloromethane 110.7 105.1 5.6
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 104.6 4.4
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 112.6 113.5 -0.9
CH2FCl fluorochloromethane 109.4 104.5 4.9
CH2ClI chloroiodomethane 108.7 106.5 2.2
CHFClBr fluorochlorobromomethane 108.5 105.6 2.9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 106.5 104.5 2.0
HCCl Chloromethylene 101.4 98.5 2.9

mPW1PW91/3-21G for aHCCl

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


Differences greater than 11 are in the 11 bin. Differences less than -1 are in the -1 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 histogram chart histogram chart histogram chart
-1 0 1 2 3 4 5 6 7 8 9 10 11
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHClCHCl Ethene, 1,2-dichloro-, (Z)- -0.9
Most positive difference CHF2Cl difluorochloromethane 5.6