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 110.5 108.1 2.4
CH3CH2OH Ethanol 105.4 107.6 -2.2
HCOOH Formic acid 106.3 108.5 -2.2
CH3OH Methyl alcohol 108.9 107.0 1.8
CF3COOH trifluoroacetic acid 107.0 107.8 -0.8
HOCH2COOH Hydroxyacetic acid 105.5 108.9 -3.4
HOCH2COOH Hydroxyacetic acid 105.2 105.2 0.0
C3H6O 2-Propen-1-ol 107.3 107.2 0.1
C2H2O4 Oxalic Acid 104.4 107.5 -3.1
C3H8O2 1,3-Propanediol 109.0 104.0 5.0
C3H8O2 1,3-Propanediol 97.0 108.9 -11.9
CH2CHOH ethenol 108.3 109.2 -0.9
HOCO+ Hydrocarboxyl cation 119.4 126.5 -7.1

MP2=FULL/3-21G 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 2 histogram chart
histogram chart 0 histogram chart 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 C3H8O2 1,3-Propanediol 5.0