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
CH3CH2Cl Ethyl chloride 111.0 111.3 -0.2
C2H3Cl Ethene, chloro- 122.3 123.2 -0.9
CH3CHClCH3 Propane, 2-chloro- 109.4 109.1 0.3
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.1 0.1
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.7 0.2

B2PLYP=FULLultrafine/aug-cc-pVTZ for aCCCl

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


Differences greater than 1.4 are in the 1.4 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
histogram chart 0 histogram chart histogram chart histogram chart
-1 -0.8 -0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H3Cl Ethene, chloro- -0.9
Most positive difference CH3CHClCH3 Propane, 2-chloro- 0.3