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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 111.0 111.1 -0.1

TPSSh/6-31G* for aCCBr

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


Differences greater than 1.38777878078145E-17 are in the 1.38777878078145E-17 bin. Differences less than -0.12 are in the -0.12 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.12 -0.11 -0.1 -0.09 -0.08 -0.07 -0.06 -0.05 -0.04 -0.03 -0.02 -9.99999999999998E-03 1.38777878078145E-17
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5Br Ethyl bromide -0.1
Most positive difference C2H5Br Ethyl bromide -0.1