return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3Cl Methyl chloride 108.2 108.9 -0.7
CH2Cl2 Methylene chloride 108.1 108.3 -0.1
CHF2Cl difluorochloromethane 110.7 109.7 1.1
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 106.0 3.0
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 112.6 115.9 -3.4
CH2FCl fluorochloromethane 109.4 107.7 1.7
CHFClBr fluorochlorobromomethane 108.5 109.5 -1.0
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 106.5 106.8 -0.3
HCCl Chloromethylene 101.4 102.9 -1.5

MP2=FULL/6-31G* 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 0 histogram chart histogram chart 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)- -3.4
Most positive difference CH2ClCHClCH3 Propane, 1,2-dichloro- 3.0