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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 110.5 112.2 -1.7
C3H8O2 Propylene glycol 108.0 107.6 0.4
CH3CH2OH Ethanol 105.4 110.9 -5.5
HCOOH Formic acid 106.3 112.7 -6.4
CH3OH Methyl alcohol 108.9 110.4 -1.5
CH3OH Methyl alcohol 108.9 110.3 -1.4
C4H10O Ethanol, 1,1-dimethyl- 108.0 110.2 -2.2
CF3COOH trifluoroacetic acid 107.0 108.8 -1.8
HOCH2COOH Hydroxyacetic acid 105.5 112.9 -7.4
HOCH2COOH Hydroxyacetic acid 105.2 109.4 -4.2
C3H6O 2-Propen-1-ol 107.3 110.6 -3.3
C2H6O2 1,2-Ethanediol 104.5 111.2 -6.7
C6H5OH phenol 109.0 112.9 -3.9
C2H2O4 Oxalic Acid 104.4 113.0 -8.6
C2H2O4 Oxalic Acid 104.4 113.0 -8.6
C3H8O2 1,3-Propanediol 109.0 107.6 1.4
C3H8O2 1,3-Propanediol 97.0 112.0 -15.0
CH2CHOH ethenol 108.3 112.8 -4.5
HOCO+ Hydrocarboxyl cation 119.4 132.5 -13.1

HF/3-21G for aHOC

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


Differences greater than 8 are in the 8 bin. Differences less than -16 are in the -16 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-16 -14 -12 -10 -8 -6 -4 -2 0 2 4 6 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -15.0
Most positive difference C3H8O2 1,3-Propanediol 1.4