pageid=1255 %>
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here:

Compare Angles


Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C2H5Br Ethyl bromide 111.0 111.3 -0.3
C2H5Br Ethyl bromide 111.0 111.2 -0.2

MP2/6-311G* for aCCBr

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


Differences greater than 0.25 are in the 0.25 bin. Differences less than -0.35 are in the -0.35 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.35 -0.3 -0.25 -0.2 -0.15 -0.1 -4.99999999999999E-02 5.55111512312578E-17 0.05 0.1 0.15 0.2 0.25
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5Br Ethyl bromide -0.3
Most positive difference C2H5Br Ethyl bromide -0.2