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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 110.5 106.8 3.7
C3H8O2 Propylene glycol 108.0 51.3 56.7
CH3CH2OH Ethanol 105.4 108.6 -3.2
HCOOH Formic acid 106.3 107.1 -0.8
CH3OH Methyl alcohol 108.9 108.4 0.5
CH3OH Methyl alcohol 108.9 108.4 0.5
C4H10O Ethanol, 1,1-dimethyl- 108.0 65.6 42.4
CF3COOH trifluoroacetic acid 107.0 109.9 -2.9
HOCH2COOH Hydroxyacetic acid 105.5 107.2 -1.7
HOCH2COOH Hydroxyacetic acid 105.2 106.1 -0.9
C3H6O 2-Propen-1-ol 107.3 78.8 28.5
C2H6O2 1,2-Ethanediol 104.5 108.2 -3.7
C6H5OH phenol 109.0 108.6 0.4
C2H2O4 Oxalic Acid 104.4 106.4 -2.0
C2H2O4 Oxalic Acid 104.4 106.4 -2.0
C3H8O2 1,3-Propanediol 109.0 106.4 2.6
C3H8O2 1,3-Propanediol 97.0 109.3 -12.3
CH2CHOH ethenol 108.3 109.0 -0.7
HOCO+ Hydrocarboxyl cation 119.4 120.2 -0.8

HSEh1PBE/cc-pVTZ for aHOC

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


Differences greater than 100 are in the 100 bin. Differences less than -20 are in the -20 bin.

histogram chart 16
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-20 -10 0 10 20 30 40 50 60 70 80 90 100
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -12.3
Most positive difference C3H8O2 Propylene glycol 56.7