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
HCOOH Formic acid 106.3 110.5 -4.2
C3H8O2 1,3-Propanediol 109.0 105.7 3.3
C3H8O2 1,3-Propanediol 97.0 112.3 -15.3
CH2CHOH ethenol 108.3 111.5 -3.2
HOCO+ Hydrocarboxyl cation 119.4 137.3 -17.9

LSDA/6-31G for aHOC

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


Differences greater than 6 are in the 6 bin. Differences less than -18 are in the -18 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-18 -16 -14 -12 -10 -8 -6 -4 -2 0 2 4 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HOCO+ Hydrocarboxyl cation -17.9
Most positive difference C3H8O2 1,3-Propanediol 3.3