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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 111.0 111.3 -0.3
C2H5Br Ethyl bromide 111.0 111.8 -0.8

BLYP/6-31G* for aCCBr

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


Differences greater than 0.3 are in the 0.3 bin. Differences less than -0.9 are in the -0.9 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.9 -0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 1.11022302462516E-16 0.1 0.2 0.3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5Br Ethyl bromide -0.8
Most positive difference C2H5Br Ethyl bromide -0.3