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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 124.9 125.7 -0.8
CH3COOH Acetic acid 123.0 122.6 0.4
CH3OCHO methyl formate 125.9 126.1 -0.2
C3H6O3 1,3,5-Trioxane 112.0 111.4 0.6
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 123.6 0.4
C2H2O4 Oxalic Acid 125.0 125.3 -0.3
CH2O2 Dioxirane 66.2 65.2 0.9
C4H8O2 1,3-Dioxane 115.0 112.9 2.1
C3H2O3 vinylene carbonate 108.8 108.3 0.5
HOCO+ Hydrocarboxyl cation 174.4 174.1 0.3
C2H4O4 Formic acid dimer 126.2 126.4 -0.2

CCSD/6-31G* 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
histogram chart 2 histogram chart
histogram chart 0 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 HCOOH Formic acid -0.8
Most positive difference C4H8O2 1,3-Dioxane 2.1