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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
H2NCH2COOH Glycine 125.0 126.4 -1.4
H2NCH2COOH Glycine 111.5 110.5 1.0
CH3CH(NH2)COOH Alanine 125.6 113.1 12.5
CH3CH(NH2)COOH Alanine 110.3 123.1 -12.8
CH3CHO Acetaldehyde 123.9 124.8 -0.9
C2H4O Ethylene oxide 59.2 60.1 -0.9
CF3COOH trifluoroacetic acid 126.8 125.3 1.5
CF3COOH trifluoroacetic acid 111.1 108.5 2.6
HOCH2COOH Hydroxyacetic acid 112.6 111.8 0.8
HOCH2COOH Hydroxyacetic acid 124.2 124.0 0.2
HOCH2COOH Hydroxyacetic acid 111.3 109.7 1.6
ClCOClCO Oxalyl chloride 124.2 124.1 0.1
CH2CHCHO Acrolein 123.9 124.5 -0.6
CH2CHCHO Acrolein 124.3 124.5 -0.2
C3H6O 2-Propen-1-ol 111.8 106.3 5.5
CH2ClCHO chloroacetaldehyde 123.3 123.1 0.2
C2H2O2 Ethanedial 121.2 121.8 -0.6
CH3CH2CHO Propanal 124.4 124.0 0.4
C4H8O2 Ethyl acetate 124.1 127.3 -3.2
C4H8O2 Ethyl acetate 111.9 110.1 1.8
C4H8O2 Ethyl acetate 108.2 105.6 2.6
C2H2O4 Oxalic Acid 123.1 121.2 1.9
C3H3NO Oxazole 108.1 107.1 1.0
C4H6O2 2,3-Butanedione 120.3 119.5 0.8
C3H8O2 1,3-Propanediol 108.0 111.7 -3.7
C3H8O2 1,3-Propanediol 112.0 106.7 5.3
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 109.6 -0.4
CH3OC2H5 Ethane, methoxy- 108.2 106.3 1.8
CH2CHOH ethenol 126.2 127.4 -1.2
C3H2O3 vinylene carbonate 108.7 109.0 -0.4
C5H4O2 4-Cyclopentene-1,3-dione 124.9 127.2 -2.3
CH3CH2O Ethoxy radical 114.4 112.3 2.1

CID/3-21G* for aCCO

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


Differences greater than 45 are in the 45 bin. Differences less than -15 are in the -15 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-15 -10 -5 0 5 10 15 20 25 30 35 40 45
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH(NH2)COOH Alanine -12.8
Most positive difference CH3CH(NH2)COOH Alanine 12.5