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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 107.8 107.6 0.2
CH3COOH Acetic acid 126.6 126.1 0.5
CH3COOH Acetic acid 110.6 111.2 -0.6
CH3COCH3 Acetone 122.0 122.0 0.0
CH3CHO Acetaldehyde 123.9 124.4 -0.5
C2H4O Ethylene oxide 59.2 59.0 0.2
CF3COOH trifluoroacetic acid 126.8 123.8 3.0
CF3COOH trifluoroacetic acid 111.1 109.7 1.4
CHOCH(CH3)CH3 Propanal, 2-methyl- 123.3 125.0 -1.7
HOCH2COOH Hydroxyacetic acid 112.6 112.4 0.2
HOCH2COOH Hydroxyacetic acid 124.2 123.4 0.8
HOCH2COOH Hydroxyacetic acid 111.3 111.0 0.3
ClCOClCO Oxalyl chloride 124.2 124.1 0.1
CH2CHCHO Acrolein 123.9 124.0 -0.1
CH2CHCHO Acrolein 124.3 124.0 0.3
C3H6O 2-Propen-1-ol 111.8 108.1 3.7
CH2ClCHO chloroacetaldehyde 123.3 122.4 0.9
C2H2O2 Ethanedial 121.2 121.5 -0.3
C4H2O3 Maleic Anhydride 129.2 129.4 -0.2
C4H2O3 Maleic Anhydride 108.2 107.7 0.5
C4H4O Furan 110.7 110.9 -0.2
CH3CH2CHO Propanal 124.4 124.4 -0.0
C4H8O2 Ethyl acetate 124.1 125.8 -1.7
C4H8O2 Ethyl acetate 111.9 110.6 1.3
C4H8O2 Ethyl acetate 108.2 107.1 1.1
C2H2O4 Oxalic Acid 123.1 121.1 2.0
C3H3NO Oxazole 108.1 108.2 -0.1
C3H8O2 1,3-Propanediol 108.0 112.8 -4.8
C3H8O2 1,3-Propanediol 112.0 108.3 3.7
CH3OC2H5 Ethane, methoxy- 108.2 108.3 -0.1
CH2CHOH ethenol 126.2 126.8 -0.6
CH3COF Acetyl fluoride 128.4 129.1 -0.8
C3H2O3 vinylene carbonate 108.7 108.7 0.0
CH3CH2O Ethoxy radical 114.4 114.4 -0.0

QCISD/6-311G** 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 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
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
-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 -4.8
Most positive difference C3H8O2 1,3-Propanediol 3.7