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 108.2 108.8 -0.6
CH2Cl2 Methylene chloride 108.1 108.2 -0.1
CHF2Cl difluorochloromethane 110.7 109.6 1.1
CH2FCl fluorochloromethane 109.4 108.2 1.2
CHFClBr fluorochlorobromomethane 108.5 109.5 -1.0
HCCl Chloromethylene 101.4 102.5 -1.1

QCISD(T)/6-31G* for aHCCl

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


Differences greater than 1.2 are in the 1.2 bin. Differences less than -1.2 are in the -1.2 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
-1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1 1.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCCl Chloromethylene -1.1
Most positive difference CH2FCl fluorochloromethane 1.2