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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C4H8O2 Ethyl acetate 124.1 126.5 -2.4
C4H8O2 Ethyl acetate 111.9 111.2 0.7
C4H8O2 Ethyl acetate 108.2 106.8 1.4
C4H8O2 1,3-Dioxolane, 2-methyl- 105.2 103.4 1.8
C4H8O2 1,3-Dioxolane, 2-methyl- 110.9 110.9 0.0
C3H8O2 1,3-Propanediol 108.0 111.3 -3.3
C3H8O2 1,3-Propanediol 112.0 107.1 4.9
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 109.9 -0.7
CH3OC2H5 Ethane, methoxy- 108.2 107.7 0.4
CH3CH(CH3)ONO Isopropyl nitrite 107.6 107.5 0.1
CH2CHOH ethenol 126.2 126.9 -0.7
CH3COF Acetyl fluoride 128.4 130.1 -1.7
C5H10O 2-Butanone, 3-methyl- 120.8 121.7 -0.9
C4H10O Propane, 2-methoxy- 113.7 111.6 2.1
C4H10O Propane, 2-methoxy- 107.7 111.6 -3.9
C5H4O2 4-Cyclopentene-1,3-dione 124.9 126.9 -2.0
CH3CH2O Ethoxy radical 114.4 116.6 -2.2
C3H4O Cyclopropanone 147.7 147.8 -0.1
C3H4O Methylketene 180.0 179.9 0.1

LSDA/6-31G for aCCO

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 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart 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 C4H10O Propane, 2-methoxy- -3.9
Most positive difference C3H8O2 1,3-Propanediol 4.9