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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CH2OH Ethanol 107.8 108.2 -0.4
CH3COCH3 Acetone 122.0 121.8 0.2
CH3CHO Acetaldehyde 123.9 124.8 -0.9
C2H4O Ethylene oxide 59.2 59.1 0.1
CF3COOH trifluoroacetic acid 126.8 123.5 3.3
CF3COOH trifluoroacetic acid 111.1 109.9 1.2
ClCOClCO Oxalyl chloride 124.2 124.6 -0.4
CH2CHCHO Acrolein 123.9 124.4 -0.5
CH2CHCHO Acrolein 124.3 124.4 -0.1
C3H6O 2-Propen-1-ol 111.8 108.8 3.0
C2H2O2 Ethanedial 121.2 121.6 -0.4
C4H4O Furan 110.7 110.5 0.2
CH3CH2CHO Propanal 124.4 125.1 -0.7
C4H8O2 Ethyl acetate 124.1 125.5 -1.4
C4H8O2 Ethyl acetate 111.9 111.0 0.9
C4H8O2 Ethyl acetate 108.2 107.8 0.4
C2H2O4 Oxalic Acid 123.1 121.2 1.9
C3H3NO Oxazole 108.1 107.9 0.2
C3O2 Carbon suboxide 179.2 180.0 -0.8
CH3OC2H5 Ethane, methoxy- 108.2 109.0 -0.8
C3H2O3 vinylene carbonate 108.7 108.7 -0.1

B3PW91/TZVP for aCCO

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 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
-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 C4H8O2 Ethyl acetate -1.4
Most positive difference CF3COOH trifluoroacetic acid 3.3