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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 124.9 125.3 -0.4
CH3COOH Acetic acid 123.0 122.6 0.4
CH3OCHO methyl formate 125.9 125.9 -0.0
C4H2O3 Maleic Anhydride 122.6 122.6 -0.0
C3H8O2 Methane, dimethoxy- 114.3 113.9 0.4
C3H6O3 1,3,5-Trioxane 112.0 111.6 0.4
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 123.7 0.3
C2H2O4 Oxalic Acid 125.0 126.0 -1.0
CH2O2 Dioxirane 66.2 64.7 1.4
C4H8O2 1,3-Dioxane 115.0 113.2 1.8
C3H2O3 vinylene carbonate 108.8 107.9 0.9
HOCO+ Hydrocarboxyl cation 174.4 174.6 -0.2
C2H4O4 Formic acid dimer 126.2 126.4 -0.2

B3PW91/6-31G(2df,p) for aOCO

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H2O4 Oxalic Acid -1.0
Most positive difference C4H8O2 1,3-Dioxane 1.8