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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 110.5 107.5 3.0
C3H8O2 Propylene glycol 108.0 107.1 0.9
CH3CH2OH Ethanol 105.4 109.2 -3.8
HCOOH Formic acid 106.3 107.8 -1.5
CH3OH Methyl alcohol 108.9 109.1 -0.2
CH3OH Methyl alcohol 108.9 109.1 -0.2
C4H10O Ethanol, 1,1-dimethyl- 108.0 108.7 -0.7
CF3COOH trifluoroacetic acid 107.0 110.0 -3.0
HOCH2COOH Hydroxyacetic acid 105.5 107.9 -2.4
HOCH2COOH Hydroxyacetic acid 105.2 107.5 -2.3
C3H6O 2-Propen-1-ol 107.3 108.9 -1.6
C2H6O2 1,2-Ethanediol 104.5 109.2 -4.7
C6H5OH phenol 109.0 110.0 -1.0
C2H2O4 Oxalic Acid 104.4 107.9 -3.5
C2H2O4 Oxalic Acid 104.4 108.0 -3.6
C3H8O2 1,3-Propanediol 109.0 107.2 1.8
C3H8O2 1,3-Propanediol 97.0 109.8 -12.8
CH2CHOH ethenol 108.3 109.8 -1.5
HOCO+ Hydrocarboxyl cation 119.4 121.3 -1.9

B3LYP/6-31+G** 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
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
-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 -12.8
Most positive difference H2NCH2COOH Glycine 3.0