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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
CH3CH2OH Ethanol 105.4 110.0 -4.6
HCOOH Formic acid 106.3 108.8 -2.5
CH3OH Methyl alcohol 108.9 109.8 -0.9

HF/Sadlej_pVTZ for aHOC

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


Differences greater than 1 are in the 1 bin. Differences less than -5 are in the -5 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
-5 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2OH Ethanol -4.6
Most positive difference CH3OH Methyl alcohol -0.9