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
C2H5Br Ethyl bromide 112.2 112.8 -0.6
C2H5Br Ethyl bromide 110.0 109.3 0.7
C2H5I Ethyl iodide 112.6 113.1 -0.5
C2H5I Ethyl iodide 108.6 109.2 -0.6
C2H5I Ethyl iodide 110.8 111.6 -0.8

PBEPBE/cc-pVTZ-PP for aHCC

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 0 histogram chart 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 C2H5I Ethyl iodide -0.8
Most positive difference C2H5Br Ethyl bromide 0.7