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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 125.0 125.1 -0.1
H2NCH2COOH Glycine 111.5 111.8 -0.3
CH3CH(NH2)COOH Alanine 125.6 113.3 12.3
CH3CH(NH2)COOH Alanine 110.3 123.1 -12.8
C3H8O2 Propylene glycol 108.1 108.9 -0.8
C4H10O Ethoxy ethane 108.4 108.6 -0.2
CH3CONH2 Acetamide 122.9 122.2 0.7
CH3CH2OH Ethanol 107.8 107.8 -0.0
CH3COOH Acetic acid 126.6 126.1 0.5
CH3COOH Acetic acid 110.6 111.4 -0.8
CH3COCH3 Acetone 122.0 121.8 0.2
CH3CHO Acetaldehyde 123.9 124.6 -0.7
C2H4O Ethylene oxide 59.2 59.0 0.2
CF3COOH trifluoroacetic acid 126.8 123.8 3.0
CF3COOH trifluoroacetic acid 111.1 110.0 1.1
CHOCH(CH3)CH3 Propanal, 2-methyl- 123.3 125.4 -2.1
HOCH2COOH Hydroxyacetic acid 112.6 113.1 -0.5
HOCH2COOH Hydroxyacetic acid 124.2 122.9 1.3
HOCH2COOH Hydroxyacetic acid 111.3 110.7 0.6
ClCOClCO Oxalyl chloride 124.2 124.2 0.0
C3H5ClO Oxirane, (chloromethyl)- 114.0 114.4 -0.4
CH2CHCHO Acrolein 123.9 124.3 -0.4
CH2CHCHO Acrolein 124.3 124.3 0.0
C3H6O 2-Propen-1-ol 111.8 108.4 3.4
C2H2O2 Ethanedial 121.2 121.4 -0.2
C4H2O3 Maleic Anhydride 129.2 129.6 -0.4
C4H2O3 Maleic Anhydride 108.2 107.7 0.5
C4H4O Furan 110.7 110.6 0.1
C4H10O2 Ethane, 1,2-dimethoxy- 113.2 107.7 5.5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 125.8 118.2 7.6
CH3CH2CHO Propanal 124.4 124.6 -0.2
C4H8O2 Ethyl acetate 124.1 125.6 -1.5
C4H8O2 Ethyl acetate 111.9 110.9 1.0
C4H8O2 Ethyl acetate 108.2 107.5 0.7
C5H10O 2H-Pyran, tetrahydro- 112.0 111.8 0.2
C2H2O4 Oxalic Acid 123.1 121.0 2.1
C3H3NO Oxazole 108.1 107.9 0.2
C4H6O2 2,3-Butanedione 120.3 119.3 1.0
C4H8O2 1,3-Dioxolane, 2-methyl- 105.2 103.8 1.4
C4H8O2 1,3-Dioxolane, 2-methyl- 110.9 110.6 0.3
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 110.3 -1.1
CH3OC2H5 Ethane, methoxy- 108.2 108.5 -0.4
CH3CH(CH3)ONO Isopropyl nitrite 107.6 108.0 -0.4
CH2CHOH ethenol 126.2 127.3 -1.1
CH3COF Acetyl fluoride 128.4 128.9 -0.6
C5H10O 2-Butanone, 3-methyl- 120.8 120.1 0.7
C4H10O Propane, 2-methoxy- 113.7 112.6 1.1
C4H10O Propane, 2-methoxy- 107.7 112.6 -4.9
C3H2O3 vinylene carbonate 108.7 108.6 0.1
C5H4O2 4-Cyclopentene-1,3-dione 124.9 127.1 -2.2
CH3CH2O Ethoxy radical 114.4 115.4 -1.0
C3H4O Cyclopropanone 147.7 147.9 -0.2

mPW1PW91/6-31G* 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 50
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 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 12.3