pageid=1255 %>
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here:

Compare Angles


Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3OH Methyl alcohol 108.9 106.9 2.0
CF3COOH trifluoroacetic acid 107.0 109.8 -2.8
HOCH2COOH Hydroxyacetic acid 105.5 106.7 -1.2
HOCH2COOH Hydroxyacetic acid 105.2 105.6 -0.4
C3H6O 2-Propen-1-ol 107.3 107.0 0.3
C2H2O4 Oxalic Acid 104.4 106.4 -2.0
C2H2O4 Oxalic Acid 104.4 106.4 -2.0
C3H8O2 1,3-Propanediol 109.0 105.5 3.5
C3H8O2 1,3-Propanediol 97.0 107.9 -10.9
CH2CHOH ethenol 108.3 107.8 0.5
HOCO+ Hydrocarboxyl cation 119.4 117.1 2.3

CCD/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 2 histogram chart histogram chart
histogram chart 0 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 -10.9
Most positive difference C3H8O2 1,3-Propanediol 3.5