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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2NCH2COOH Glycine 125.0 126.2 -1.2
H2NCH2COOH Glycine 111.5 111.3 0.2
CH3CH2OH Ethanol 107.8 106.7 1.1
CH3CHO Acetaldehyde 123.9 123.9 -0.0
C2H4O Ethylene oxide 59.2 60.3 -1.1
CF3COOH trifluoroacetic acid 126.8 124.3 2.5
CF3COOH trifluoroacetic acid 111.1 109.5 1.6
HOCH2COOH Hydroxyacetic acid 112.6 112.0 0.6
HOCH2COOH Hydroxyacetic acid 124.2 124.5 -0.3
HOCH2COOH Hydroxyacetic acid 111.3 111.0 0.3
ClCOClCO Oxalyl chloride 124.2 124.6 -0.4
CH2CHCHO Acrolein 123.9 123.3 0.6
CH2CHCHO Acrolein 124.3 123.3 1.0
C3H6O 2-Propen-1-ol 111.8 107.1 4.7
CH2ClCHO chloroacetaldehyde 123.3 122.0 1.3
C2H2O2 Ethanedial 121.2 120.9 0.3
CH3CH2CHO Propanal 124.4 124.1 0.3
C4H8O2 Ethyl acetate 124.1 125.9 -1.8
C4H8O2 Ethyl acetate 111.9 111.4 0.5
C4H8O2 Ethyl acetate 108.2 106.3 1.9
C2H2O4 Oxalic Acid 123.1 121.3 1.8
C3H3NO Oxazole 108.1 107.0 1.1
C4H6O2 2,3-Butanedione 120.3 118.7 1.6
C3H8O2 1,3-Propanediol 108.0 112.3 -4.3
C3H8O2 1,3-Propanediol 112.0 107.4 4.6
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 109.7 -0.5
CH3OC2H5 Ethane, methoxy- 108.2 107.2 1.0
CH2CHOH ethenol 126.2 126.3 -0.1
C3H2O3 vinylene carbonate 108.7 109.0 -0.3
C5H4O2 4-Cyclopentene-1,3-dione 124.9 126.5 -1.6
CH3CH2O Ethoxy radical 114.4 112.9 1.5

CCD/6-31G for aCCO

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

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

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -4.3
Most positive difference C3H6O 2-Propen-1-ol 4.7