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 124.9 124.9 -0.0
C3H6O3 1,3,5-Trioxane 112.0 111.9 0.1
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 122.8 1.2
C2H2O4 Oxalic Acid 125.0 125.4 -0.4
CH2O2 Dioxirane 66.2 65.5 0.7
C4H8O2 1,3-Dioxane 115.0 113.2 1.8
C3H2O3 vinylene carbonate 108.8 107.6 1.2
HOCO+ Hydrocarboxyl cation 174.4 173.0 1.4

CCD/3-21G for aOCO

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


Differences greater than 2 are in the 2 bin. Differences less than -0.4 are in the -0.4 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 histogram chart histogram chart histogram chart
-0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H2O4 Oxalic Acid -0.4
Most positive difference C4H8O2 1,3-Dioxane 1.8