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 124.9 125.2 -0.3
CH3COOH Acetic acid 123.0 122.9 0.1
CH3OCHO methyl formate 125.9 126.3 -0.4
C4H2O3 Maleic Anhydride 122.6 123.4 -0.8
C3H8O2 Methane, dimethoxy- 114.3 113.3 1.0
C3H6O3 1,3,5-Trioxane 112.0 119.6 -7.6
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 123.6 0.4
C2H2O4 Oxalic Acid 125.0 125.4 -0.4
CH2O2 Dioxirane 66.2 65.4 0.8
C4H8O2 1,3-Dioxane 115.0 113.1 1.9
C3H2O3 vinylene carbonate 108.8 107.9 0.9
HOCO+ Hydrocarboxyl cation 174.4 132.9 41.5
C2H4O4 Formic acid dimer 126.2 126.6 -0.4

MP2/6-31G* for aOCO

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


Differences greater than 50 are in the 50 bin. Differences less than -10 are in the -10 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-10 -5 0 5 10 15 20 25 30 35 40 45 50
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H6O3 1,3,5-Trioxane -7.6
Most positive difference HOCO+ Hydrocarboxyl cation 41.5