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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 110.5 106.2 4.3
C3H8O2 Propylene glycol 108.0 105.0 3.0
CH3CH2OH Ethanol 105.4 107.9 -2.5
HCOOH Formic acid 106.3 106.5 -0.2
CH3OH Methyl alcohol 108.9 107.7 1.2
CH3OH Methyl alcohol 108.9 107.7 1.1
C4H10O Ethanol, 1,1-dimethyl- 108.0 107.3 0.7
CF3COOH trifluoroacetic acid 107.0 110.0 -3.0
HOCH2COOH Hydroxyacetic acid 105.5 106.8 -1.3
HOCH2COOH Hydroxyacetic acid 105.2 105.7 -0.5
C3H6O 2-Propen-1-ol 107.3 107.7 -0.4
C2H6O2 1,2-Ethanediol 104.5 107.9 -3.4
C6H5OH phenol 109.0 108.9 0.1
C2H2O4 Oxalic Acid 104.4 106.1 -1.7
C2H2O4 Oxalic Acid 104.4 106.2 -1.8
C3H8O2 1,3-Propanediol 109.0 105.7 3.3
C3H8O2 1,3-Propanediol 97.0 108.7 -11.7
CH2CHOH ethenol 108.3 108.7 -0.4
HOCO+ Hydrocarboxyl cation 119.4 121.1 -1.7

B3PW91/6-31G** for aHOC

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

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

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -11.7
Most positive difference H2NCH2COOH Glycine 4.3