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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 110.5 106.7 3.8
C3H8O2 Propylene glycol 108.0 105.5 2.5
CH3CH2OH Ethanol 105.4 108.1 -2.7
HCOOH Formic acid 106.3 106.9 -0.6
CH3OH Methyl alcohol 108.9 107.8 1.0
CH3OH Methyl alcohol 108.9 107.8 1.0
C4H10O Ethanol, 1,1-dimethyl- 108.0 107.5 0.5
CF3COOH trifluoroacetic acid 107.0 110.0 -3.0
HOCH2COOH Hydroxyacetic acid 105.5 107.1 -1.6
HOCH2COOH Hydroxyacetic acid 105.2 105.9 -0.7
C3H6O 2-Propen-1-ol 107.3 107.8 -0.5
C2H6O2 1,2-Ethanediol 104.5 108.1 -3.6
C6H5OH phenol 109.0 109.0 0.0
C2H2O4 Oxalic Acid 104.4 106.4 -2.0
C2H2O4 Oxalic Acid 104.4 106.4 -2.0
C3H8O2 1,3-Propanediol 109.0 106.0 3.0
C3H8O2 1,3-Propanediol 97.0 108.9 -11.9
CH2CHOH ethenol 108.3 108.8 -0.5
HOCO+ Hydrocarboxyl cation 119.4 120.5 -1.1

mPW1PW91/6-311G** 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 -11.9
Most positive difference H2NCH2COOH Glycine 3.8