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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles


Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C2H5Br Ethyl bromide 111.0 110.8 0.2

M06-2X/6-31G* for aCCBr

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


Differences greater than 0.22 are in the 0.22 bin. Differences less than -0.02 are in the -0.02 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.02 0 0.02 0.04 0.06 0.08 0.1 0.12 0.14 0.16 0.18 0.2 0.22
Angle difference calc. - exp. (degrees)

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