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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 125.0 126.7 -1.7
H2NCH2COOH Glycine 111.5 110.5 1.0
CH3CH(NH2)COOH Alanine 125.6 113.6 12.0
CH3CH(NH2)COOH Alanine 110.3 123.0 -12.7
C3H8O2 Propylene glycol 108.1 107.8 0.3
C4H10O Ethoxy ethane 108.4 106.8 1.6
CH3CONH2 Acetamide 122.9 123.4 -0.5
CH3CH2OH Ethanol 107.8 106.2 1.6
CH3COOH Acetic acid 126.6 127.5 -0.9
CH3COOH Acetic acid 110.6 110.5 0.1
CH3COCH3 Acetone 122.0 122.5 -0.5
CH3CHO Acetaldehyde 123.9 124.8 -0.9
C2H4O Ethylene oxide 59.2 59.9 -0.7
CF3COOH trifluoroacetic acid 126.8 124.9 1.9
CF3COOH trifluoroacetic acid 111.1 108.8 2.3
CHOCH(CH3)CH3 Propanal, 2-methyl- 123.3 125.9 -2.6
CH3COCH2CH3 2-Butanone 122.9 122.1 0.8
HOCH2COOH Hydroxyacetic acid 112.6 111.8 0.8
HOCH2COOH Hydroxyacetic acid 124.2 124.2 -0.0
HOCH2COOH Hydroxyacetic acid 111.3 110.1 1.2
ClCOClCO Oxalyl chloride 124.2 125.8 -1.6
C3H5ClO Oxirane, (chloromethyl)- 114.0 112.4 1.6
CH2CHCHO Acrolein 123.9 124.1 -0.2
CH2CHCHO Acrolein 124.3 124.1 0.2
C3H6O 2-Propen-1-ol 111.8 106.7 5.1
CH2ClCHO chloroacetaldehyde 123.3 122.9 0.4
C2H2O2 Ethanedial 121.2 121.4 -0.2
C4H2O3 Maleic Anhydride 129.2 130.5 -1.3
C4H2O3 Maleic Anhydride 108.2 106.1 2.1
C4H4O Furan 110.7 109.8 0.9
C4H10O2 Ethane, 1,2-dimethoxy- 113.2 105.9 7.3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 125.8 119.2 6.6
CH3CH2CHO Propanal 124.4 124.3 0.1
C4H8O2 Ethyl acetate 124.1 127.0 -2.9
C4H8O2 Ethyl acetate 111.9 110.6 1.3
C4H8O2 Ethyl acetate 108.2 105.9 2.3
C5H10O 2H-Pyran, tetrahydro- 112.0 110.6 1.4
C2H2O4 Oxalic Acid 123.1 120.7 2.4
C3H3NO Oxazole 108.1 106.4 1.7
C4H6O2 2,3-Butanedione 120.3 119.3 1.0
C4H8O2 1,3-Dioxolane, 2-methyl- 105.2 102.7 2.5
C4H8O2 1,3-Dioxolane, 2-methyl- 110.9 110.9 -0.0
C3H8O2 1,3-Propanediol 108.0 111.7 -3.7
C3H8O2 1,3-Propanediol 112.0 107.1 4.9
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 109.5 -0.3
CH3OC2H5 Ethane, methoxy- 108.2 106.7 1.4
CH3CH(CH3)ONO Isopropyl nitrite 107.6 109.1 -1.5
CH2CHOH ethenol 126.2 127.2 -1.0
CH3COF Acetyl fluoride 128.4 129.8 -1.5
C5H10O 2-Butanone, 3-methyl- 120.8 121.3 -0.5
C4H10O Propane, 2-methoxy- 113.7 112.1 1.6
C4H10O Propane, 2-methoxy- 107.7 112.1 -4.4
C3H2O3 vinylene carbonate 108.7 108.5 0.2
C5H4O2 4-Cyclopentene-1,3-dione 124.9 127.2 -2.3
CH3CH2O Ethoxy radical 114.4 111.9 2.5
C3H4O Cyclopropanone 147.7 147.7 0.0
C3H4O Methylketene 180.0 179.9 0.1

HF/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 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 -12.7
Most positive difference CH3CH(NH2)COOH Alanine 12.0