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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 124.9 124.6 0.3
CH3COOH Acetic acid 123.0 122.1 0.9
CH3OCHO methyl formate 125.9 124.6 1.3
C4H2O3 Maleic Anhydride 122.6 123.4 -0.8
C3H8O2 Methane, dimethoxy- 114.3 112.4 1.9
C3H6O3 1,3,5-Trioxane 112.0 111.2 0.8
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 122.4 1.6
C2H2O4 Oxalic Acid 125.0 125.8 -0.8
CH2O2 Dioxirane 66.2 64.4 1.8
C4H8O2 1,3-Dioxane 115.0 112.3 2.7
C3H2O3 vinylene carbonate 108.8 106.4 2.4
HOCO+ Hydrocarboxyl cation 174.4 175.0 -0.7
C2H4O4 Formic acid dimer 126.2 125.7 0.5

HF/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 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 C4H2O3 Maleic Anhydride -0.8
Most positive difference C4H8O2 1,3-Dioxane 2.7