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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 110.5 107.2 3.3
C3H8O2 Propylene glycol 108.0 51.3 56.7
CH3CH2OH Ethanol 105.4 109.2 -3.8
HCOOH Formic acid 106.3 107.5 -1.2
CH3OH Methyl alcohol 108.9 109.0 -0.1
C4H10O Ethanol, 1,1-dimethyl- 108.0 65.5 42.5
CF3COOH trifluoroacetic acid 107.0 110.0 -3.0
HOCH2COOH Hydroxyacetic acid 105.5 107.7 -2.2
HOCH2COOH Hydroxyacetic acid 105.2 107.0 -1.8
C3H6O 2-Propen-1-ol 107.3 78.8 28.5
C3H6O 2-Propen-1-ol 107.3 108.9 -1.6
C2H6O2 1,2-Ethanediol 104.5 108.9 -4.4
C6H5OH phenol 109.0 109.5 -0.5
C2H2O4 Oxalic Acid 104.4 107.4 -3.0
C2H2O4 Oxalic Acid 104.4 107.3 -2.9
C3H8O2 1,3-Propanediol 109.0 107.2 1.8
C3H8O2 1,3-Propanediol 97.0 109.7 -12.7
CH2CHOH ethenol 108.3 109.6 -1.3
HOCO+ Hydrocarboxyl cation 119.4 121.1 -1.7

HSEh1PBE/6-31+G** 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 -12.7
Most positive difference C3H8O2 Propylene glycol 56.7