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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 125.0 126.3 -1.3
H2NCH2COOH Glycine 111.5 111.6 -0.1
CH3CH(NH2)COOH Alanine 125.6 115.4 10.2
CH3CH(NH2)COOH Alanine 110.3 122.6 -12.3
C3H8O2 Propylene glycol 108.1 109.0 -0.9
C4H10O Ethoxy ethane 108.4 107.7 0.7
CH3CONH2 Acetamide 122.9 122.4 0.5
CH3CH2OH Ethanol 107.8 107.2 0.6
CH3COOH Acetic acid 126.6 126.3 0.3
CH3COOH Acetic acid 110.6 112.1 -1.5
CH3COCH3 Acetone 122.0 121.3 0.7
CH3CHO Acetaldehyde 123.9 124.1 -0.2
C2H4O Ethylene oxide 59.2 59.9 -0.7
CF3COOH trifluoroacetic acid 126.8 123.8 3.0
CF3COOH trifluoroacetic acid 111.1 110.0 1.1
CHOCH(CH3)CH3 Propanal, 2-methyl- 123.3 124.6 -1.3
CH3COCH2CH3 2-Butanone 122.9 121.8 1.1
HOCH2COOH Hydroxyacetic acid 112.6 112.5 0.1
HOCH2COOH Hydroxyacetic acid 124.2 124.2 -0.0
HOCH2COOH Hydroxyacetic acid 111.3 111.3 0.0
ClCOClCO Oxalyl chloride 124.2 123.7 0.5
C3H5ClO Oxirane, (chloromethyl)- 114.0 113.6 0.4
CH2CHCHO Acrolein 123.9 123.5 0.4
CH2CHCHO Acrolein 124.3 123.5 0.8
C3H6O 2-Propen-1-ol 111.8 107.5 4.3
CH2ClCHO chloroacetaldehyde 123.3 121.6 1.7
C2H2O2 Ethanedial 121.2 120.7 0.5
C4H2O3 Maleic Anhydride 129.2 130.2 -1.0
C4H2O3 Maleic Anhydride 108.2 106.4 1.8
C4H4O Furan 110.7 109.5 1.2
C4H10O2 Ethane, 1,2-dimethoxy- 113.2 106.7 6.5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 125.8 118.5 7.3
CH3CH2CHO Propanal 124.4 124.5 -0.1
C4H8O2 Ethyl acetate 124.1 125.5 -1.4
C4H8O2 Ethyl acetate 111.9 112.1 -0.2
C4H8O2 Ethyl acetate 108.2 106.7 1.5
C5H10O 2H-Pyran, tetrahydro- 112.0 110.6 1.4
C2H2O4 Oxalic Acid 123.1 120.4 2.7
C3H3NO Oxazole 108.1 106.2 1.9
C4H6O2 2,3-Butanedione 120.3 118.5 1.8
C4H8O2 1,3-Dioxolane, 2-methyl- 105.2 103.2 2.0
C4H8O2 1,3-Dioxolane, 2-methyl- 110.9 111.6 -0.7
C3H8O2 1,3-Propanediol 108.0 112.4 -4.4
C3H8O2 1,3-Propanediol 112.0 107.9 4.1
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 109.6 -0.4
CH3OC2H5 Ethane, methoxy- 108.2 107.7 0.5
CH3CH(CH3)ONO Isopropyl nitrite 107.6 109.1 -1.5
CH2CHOH ethenol 126.2 126.4 -0.2
CH3COF Acetyl fluoride 128.4 129.6 -1.3
C5H10O 2-Butanone, 3-methyl- 120.8 120.4 0.4
C4H10O Propane, 2-methoxy- 113.7 111.7 2.0
C4H10O Propane, 2-methoxy- 107.7 111.7 -4.0
C3H2O3 vinylene carbonate 108.7 108.2 0.5
C5H4O2 4-Cyclopentene-1,3-dione 124.9 126.7 -1.8
CH3CH2O Ethoxy radical 114.4 112.6 1.8
C3H4O Cyclopropanone 147.7 147.6 0.1

HF/6-31G for aCCO

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.

histogram chart 30
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 5 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
-14 -12 -10 -8 -6 -4 -2 0 2 4 6 8 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH(NH2)COOH Alanine -12.3
Most positive difference CH3CH(NH2)COOH Alanine 10.2