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 124.9 125.1 -0.2
C3H6O3 1,3,5-Trioxane 112.0 112.0 -0.0
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 122.9 1.1
C2H2O4 Oxalic Acid 125.0 126.0 -1.0
CH2O2 Dioxirane 66.2 66.5 -0.3
HOCO+ Hydrocarboxyl cation 174.4 172.2 2.2

MP4/3-21G for aOCO

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 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
-1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H2O4 Oxalic Acid -1.0
Most positive difference HOCO+ Hydrocarboxyl cation 2.2