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
CH3CH2OH Ethanol 105.4 109.0 -3.6
HCOOH Formic acid 106.3 107.6 -1.3
CH3OH Methyl alcohol 108.9 108.8 0.1
CF3COOH trifluoroacetic acid 107.0 109.7 -2.7
HOCH2COOH Hydroxyacetic acid 105.5 107.8 -2.3
HOCH2COOH Hydroxyacetic acid 105.2 107.6 -2.4
C3H6O 2-Propen-1-ol 107.3 108.7 -1.4
C2H2O4 Oxalic Acid 104.4 108.2 -3.8
C3H8O2 1,3-Propanediol 109.0 107.1 1.9
C3H8O2 1,3-Propanediol 97.0 109.4 -12.4
CH2CHOH ethenol 108.3 109.4 -1.1
HOCO+ Hydrocarboxyl cation 119.4 118.7 0.7

CCD/6-31+G** for aHOC

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.

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

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -12.4
Most positive difference C3H8O2 1,3-Propanediol 1.9