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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 123.9 124.3 -0.4
C2H4O Ethylene oxide 59.2 59.0 0.2
ClCOClCO Oxalyl chloride 124.2 124.2 0.0
CH2CHCHO Acrolein 123.9 123.9 0.0
CH2CHCHO Acrolein 124.3 123.9 0.4
C2H2O2 Ethanedial 121.2 121.5 -0.3
CH3CH2CHO Propanal 124.4 124.3 0.1
C3O2 Carbon suboxide 179.2 180.0 -0.8
C3H2O3 vinylene carbonate 108.7 108.7 -0.0

CCSD(T)/6-311G** for aCCO

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


Differences greater than 1.4 are in the 1.4 bin. Differences less than -1 are in the -1 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-1 -0.8 -0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3O2 Carbon suboxide -0.8
Most positive difference CH2CHCHO Acrolein 0.4