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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C4H10O Ethoxy ethane 112.1 112.7 -0.6
C2H4O Ethylene oxide 61.6 62.1 -0.5
C6H5OCH3 Anisole 113.8 117.7 -3.9
CH3OCHO methyl formate 114.8 114.8 0.0
C4H4O Furan 106.6 106.9 -0.3
C4H10O2 Ethane, 1,2-dimethoxy- 110.7 112.3 -1.6
C3H6O3 1,3,5-Trioxane 109.5 109.2 0.3
CH3OCH3 Dimethyl ether 111.2 111.8 -0.6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 116.0 117.8 -1.8
C4H8O2 Ethyl acetate 115.7 115.4 0.3
C5H10O 2H-Pyran, tetrahydro- 112.3 111.7 0.6
C3H3NO Oxazole 103.9 103.8 0.1
C4H8O2 1,3-Dioxane 110.9 110.6 0.3
CH3OC2H5 Ethane, methoxy- 111.7 112.2 -0.5
C4H10O Propane, 2-methoxy- 112.5 116.2 -3.7
C5H12O Butane, 1-methoxy- 118.9 112.3 6.6
C3H2O3 vinylene carbonate 106.9 107.4 -0.5

PBE1PBE/6-31G* for aCOC

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C6H5OCH3 Anisole -3.9
Most positive difference C5H12O Butane, 1-methoxy- 6.6