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 -0.8
CH2Cl2 Methylene chloride 108.1 108.2 -0.1
CHF2Cl difluorochloromethane 110.7 109.5 1.2
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 106.0 3.0
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 112.6 114.8 -2.3
CH2FCl fluorochloromethane 109.4 108.2 1.2
CHFClBr fluorochlorobromomethane 108.5 109.4 -0.9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 106.5 106.8 -0.3
HCCl Chloromethylene 101.4 102.4 -1.0

MP2/6-31G** for aHCCl

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


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

  Species Name Difference (degrees)
Most negative difference CHClCHCl Ethene, 1,2-dichloro-, (Z)- -2.3
Most positive difference CH2ClCHClCH3 Propane, 1,2-dichloro- 3.0