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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 105.4 110.4 -5.0
HCOOH Formic acid 106.3 109.3 -3.0
CH3OH Methyl alcohol 108.9 110.2 -1.3
CH3OH Methyl alcohol 108.9 110.2 -1.3
CH2CHOH ethenol 108.3 110.9 -2.6
HOCO+ Hydrocarboxyl cation 119.4 120.1 -0.7

HF/cc-pVQZ 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 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 -5.0
Most positive difference HOCO+ Hydrocarboxyl cation -0.7