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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
H2NCH2COOH Glycine 110.5 108.4 2.1
CH3CH2OH Ethanol 105.4 107.7 -2.3
CH3OH Methyl alcohol 108.9 107.1 1.8
CF3COOH trifluoroacetic acid 107.0 108.1 -1.1
HOCH2COOH Hydroxyacetic acid 105.5 109.1 -3.6
HOCH2COOH Hydroxyacetic acid 105.2 105.6 -0.4
C3H6O 2-Propen-1-ol 107.3 107.4 -0.1
C2H2O4 Oxalic Acid 104.4 108.2 -3.8
C2H2O4 Oxalic Acid 104.4 108.2 -3.8
C3H8O2 1,3-Propanediol 109.0 104.4 4.6
C3H8O2 1,3-Propanediol 97.0 109.0 -12.0
CH2CHOH ethenol 108.3 109.2 -0.9
HOCO+ Hydrocarboxyl cation 119.4 125.9 -6.5

QCISD/3-21G* for aHOC

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-14 -12 -10 -8 -6 -4 -2 0 2 4 6 8 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -12.0
Most positive difference C3H8O2 1,3-Propanediol 4.6