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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 111.5 112.0 -0.5
CH3CH(NH2)COOH Alanine 125.6 113.0 12.6
CH3CH(NH2)COOH Alanine 110.3 123.3 -13.0
C3H8O2 Propylene glycol 108.1 108.4 -0.3
C4H10O Ethoxy ethane 108.4 108.7 -0.3
CH3CONH2 Acetamide 122.9 123.1 -0.2
CH3CH2OH Ethanol 107.8 107.9 -0.1
CH3COOH Acetic acid 126.6 126.1 0.5
CH3COOH Acetic acid 110.6 111.5 -0.9
CH3COCH3 Acetone 122.0 121.8 0.2
CH3CHO Acetaldehyde 123.9 124.8 -0.9
C2H4O Ethylene oxide 59.2 59.0 0.2
CF3COOH trifluoroacetic acid 126.8 123.7 3.1
CF3COOH trifluoroacetic acid 111.1 110.0 1.1
CHOCH(CH3)CH3 Propanal, 2-methyl- 123.3 125.4 -2.1
HOCH2COOH Hydroxyacetic acid 112.6 113.4 -0.8
HOCH2COOH Hydroxyacetic acid 124.2 122.7 1.5
HOCH2COOH Hydroxyacetic acid 111.3 110.7 0.6
ClCOClCO Oxalyl chloride 124.2 124.8 -0.6
C3H5ClO Oxirane, (chloromethyl)- 114.0 114.5 -0.5
CH2CHCHO Acrolein 123.9 124.3 -0.4
CH2CHCHO Acrolein 124.3 124.3 -0.0
C3H6O 2-Propen-1-ol 111.8 108.5 3.3
CH2ClCHO chloroacetaldehyde 123.3 122.3 1.0
C2H2O2 Ethanedial 121.2 121.7 -0.5
C4H2O3 Maleic Anhydride 129.2 129.6 -0.4
C4H2O3 Maleic Anhydride 108.2 107.8 0.4
CH2CHOCHCH2 Vinyl ether 119.0 121.9 -2.9
C4H4O Furan 110.7 110.6 0.1
C4H10O2 Ethane, 1,2-dimethoxy- 113.2 107.8 5.4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 125.8 117.9 7.9
CH3CH2CHO Propanal 124.4 124.7 -0.3
C4H8O2 Ethyl acetate 124.1 125.7 -1.6
C4H8O2 Ethyl acetate 111.9 110.8 1.1
C4H8O2 Ethyl acetate 108.2 107.6 0.6
C5H10O 2H-Pyran, tetrahydro- 112.0 111.9 0.1
C2H2O4 Oxalic Acid 123.1 121.1 2.0
C3H3NO Oxazole 108.1 108.0 0.1
C4H6O2 2,3-Butanedione 120.3 119.4 0.9
C4H8O2 1,3-Dioxolane, 2-methyl- 105.2 103.9 1.3
C4H8O2 1,3-Dioxolane, 2-methyl- 110.9 110.7 0.2
C3H8O2 1,3-Propanediol 108.0 113.0 -5.0
C3H8O2 1,3-Propanediol 112.0 108.4 3.6
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 110.4 -1.2
CH3OC2H5 Ethane, methoxy- 108.2 108.7 -0.5
CH3CH(CH3)ONO Isopropyl nitrite 107.6 108.2 -0.6
CH2CHOH ethenol 126.2 127.4 -1.2
CH3COF Acetyl fluoride 128.4 129.2 -0.8
C5H10O 2-Butanone, 3-methyl- 120.8 121.1 -0.3
C4H10O Propane, 2-methoxy- 113.7 112.7 1.0
C4H10O Propane, 2-methoxy- 107.7 112.7 -5.0
C3H2O3 vinylene carbonate 108.7 108.7 -0.0
C5H4O2 4-Cyclopentene-1,3-dione 124.9 127.2 -2.3
CH3CH2O Ethoxy radical 114.4 116.1 -1.7
C3H4O Cyclopropanone 147.7 147.9 -0.2

B3PW91/cc-pVDZ 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 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 -13.0
Most positive difference CH3CH(NH2)COOH Alanine 12.6