return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2NCH2COOH Glycine 110.5 111.2 -0.7
C3H8O2 Propylene glycol 108.0 110.1 -2.1
CH3CH2OH Ethanol 105.4 111.0 -5.6
HCOOH Formic acid 106.3 112.1 -5.8
CH3OH Methyl alcohol 108.9 111.0 -2.1
CF3COOH trifluoroacetic acid 107.0 108.2 -1.2
HOCH2COOH Hydroxyacetic acid 105.5 111.8 -6.3
HOCH2COOH Hydroxyacetic acid 105.2 110.4 -5.2
C3H6O 2-Propen-1-ol 107.3 110.5 -3.2
C6H5OH phenol 109.0 111.8 -2.8
C2H2O4 Oxalic Acid 104.4 112.2 -7.8
C3H8O2 1,3-Propanediol 109.0 107.6 1.4
C3H8O2 1,3-Propanediol 97.0 111.5 -14.5
CH2CHOH ethenol 108.3 112.1 -3.8
HOCO+ Hydrocarboxyl cation 119.4 127.3 -7.9

MP2/SDD for aHOC

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


Differences greater than 8 are in the 8 bin. Differences less than -16 are in the -16 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-16 -14 -12 -10 -8 -6 -4 -2 0 2 4 6 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -14.5
Most positive difference C3H8O2 1,3-Propanediol 1.4