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 124.9 124.8 0.1
C3H6O3 1,3,5-Trioxane 112.0 111.8 0.2
C2H2O4 Oxalic Acid 125.0 125.5 -0.5
C3H2O3 vinylene carbonate 108.8 107.5 1.3

MP3=FULL/3-21G* for aOCO

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


Differences greater than 1.8 are in the 1.8 bin. Differences less than -0.6 are in the -0.6 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
-0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H2O4 Oxalic Acid -0.5
Most positive difference C3H2O3 vinylene carbonate 1.3