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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 110.5 104.8 5.7
C3H8O2 Propylene glycol 108.0 103.1 4.9
CH3CH2OH Ethanol 105.4 104.0 1.4
HCOOH Formic acid 106.3 104.8 1.5
CH3OH Methyl alcohol 108.9 103.9 5.0
CH3OH Methyl alcohol 108.9 103.9 5.0
C4H10O Ethanol, 1,1-dimethyl- 108.0 104.2 3.8
CF3COOH trifluoroacetic acid 107.0 110.5 -3.5
HOCH2COOH Hydroxyacetic acid 105.5 105.0 0.5
HOCH2COOH Hydroxyacetic acid 105.2 103.0 2.2
C3H6O 2-Propen-1-ol 107.3 103.8 3.5
C2H6O2 1,2-Ethanediol 104.5 103.9 0.6
C6H5OH phenol 109.0 105.3 3.7
C2H2O4 Oxalic Acid 104.4 104.2 0.2
C2H2O4 Oxalic Acid 104.4 104.2 0.2
C3H8O2 1,3-Propanediol 109.0 103.2 5.8
C3H8O2 1,3-Propanediol 97.0 105.2 -8.2
CH2CHOH ethenol 108.3 105.2 3.1
HOCO+ Hydrocarboxyl cation 119.4 112.1 7.3

HF/STO-3G for aHOC

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


Differences greater than 14 are in the 14 bin. Differences less than -10 are in the -10 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
-10 -8 -6 -4 -2 0 2 4 6 8 10 12 14
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -8.2
Most positive difference HOCO+ Hydrocarboxyl cation 7.3