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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CHO Acetaldehyde 123.9 124.5 -0.6
C2H4O Ethylene oxide 59.2 59.0 0.2
CF3COOH trifluoroacetic acid 126.8 123.9 2.9
CF3COOH trifluoroacetic acid 111.1 109.7 1.4
HOCH2COOH Hydroxyacetic acid 112.6 112.6 -0.0
HOCH2COOH Hydroxyacetic acid 124.2 123.1 1.1
HOCH2COOH Hydroxyacetic acid 111.3 110.6 0.7
ClCOClCO Oxalyl chloride 124.2 124.5 -0.3
CH2CHCHO Acrolein 123.9 124.2 -0.3
CH2CHCHO Acrolein 124.3 124.2 0.1
C3H6O 2-Propen-1-ol 111.8 112.0 -0.2
CH2ClCHO chloroacetaldehyde 123.3 122.5 0.8
C2H2O2 Ethanedial 121.2 121.6 -0.4
CH3CH2CHO Propanal 124.4 124.2 0.2
C4H8O2 Ethyl acetate 124.1 125.9 -1.8
C4H8O2 Ethyl acetate 111.9 110.3 1.6
C4H8O2 Ethyl acetate 108.2 107.0 1.2
C2H2O4 Oxalic Acid 123.1 121.2 1.9
C3H3NO Oxazole 108.1 108.1 0.0
C3O2 Carbon suboxide 179.2 180.0 -0.8
CH3OC2H5 Ethane, methoxy- 108.2 108.1 0.1
C3H2O3 vinylene carbonate 108.7 108.8 -0.1
CH3CH2O Ethoxy radical 114.4 114.7 -0.3

QCISD(T)/cc-pVDZ for aCCO

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

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

  Species Name Difference (degrees)
Most negative difference C4H8O2 Ethyl acetate -1.8
Most positive difference CF3COOH trifluoroacetic acid 2.9