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 124.9 125.0 -0.1
CH3COOH Acetic acid 123.0 122.4 0.6
CH3OCHO methyl formate 125.9 125.4 0.5
C4H2O3 Maleic Anhydride 122.6 124.0 -1.4
C3H8O2 Methane, dimethoxy- 114.3 113.5 0.8
C3H6O3 1,3,5-Trioxane 112.0 119.5 -7.5
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 122.7 1.3
C2H2O4 Oxalic Acid 125.0 126.8 -1.8
CH2O2 Dioxirane 66.2 65.3 0.9
C4H8O2 1,3-Dioxane 115.0 112.8 2.2
C3H2O3 vinylene carbonate 108.8 106.9 1.9
HOCO+ Hydrocarboxyl cation 174.4 133.1 41.3
C2H4O4 Formic acid dimer 126.2 127.2 -1.0

wB97X-D/3-21G* 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 -7.5
Most positive difference HOCO+ Hydrocarboxyl cation 41.3