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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CH(NH2)COOH Alanine 125.6 115.0 10.6
CH3CH(NH2)COOH Alanine 110.3 122.8 -12.5
C3H8O2 Propylene glycol 108.1 110.3 -2.2
C4H10O Ethoxy ethane 108.4 109.1 -0.7
CH3CONH2 Acetamide 122.9 122.7 0.2
CH3COOH Acetic acid 126.6 125.6 1.0
CH3COOH Acetic acid 110.6 112.0 -1.4
C2H4O Ethylene oxide 59.2 58.8 0.4
CF3COOH trifluoroacetic acid 126.8 123.2 3.6
CF3COOH trifluoroacetic acid 111.1 110.5 0.6
CHOCH(CH3)CH3 Propanal, 2-methyl- 123.3 125.1 -1.8
ClCOClCO Oxalyl chloride 124.2 123.6 0.6
C3H5ClO Oxirane, (chloromethyl)- 114.0 114.7 -0.7
CH2CHCHO Acrolein 123.9 124.0 -0.1
CH2CHCHO Acrolein 124.3 124.0 0.3
CH2ClCHO chloroacetaldehyde 123.3 122.2 1.1
C4H2O3 Maleic Anhydride 129.2 129.4 -0.2
C4H2O3 Maleic Anhydride 108.2 107.3 0.9
C4H4O Furan 110.7 110.8 -0.1
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 125.8 119.0 6.8
CH3CH2CHO Propanal 124.4 125.1 -0.7
C4H8O2 Ethyl acetate 124.1 124.8 -0.7
C4H8O2 Ethyl acetate 111.9 111.6 0.3
C4H8O2 Ethyl acetate 108.2 107.8 0.4
C5H10O 2H-Pyran, tetrahydro- 112.0 111.6 0.4
C3H3NO Oxazole 108.1 107.5 0.6
C3H8O2 1,3-Propanediol 108.0 113.5 -5.5
C3H8O2 1,3-Propanediol 112.0 109.3 2.7
C4H8O2 1,3-Dioxane 109.2 110.1 -0.9
CH3OC2H5 Ethane, methoxy- 108.2 109.0 -0.9
CH3CH(CH3)ONO Isopropyl nitrite 107.6 109.9 -2.3
CH2CHOH ethenol 126.2 126.9 -0.7
CH3COF Acetyl fluoride 128.4 128.5 -0.2
C3H4O Cyclopropanone 147.7 147.7 0.0
CH3CH2O Ethoxy radical 114.4 113.7 0.7
C5H4O2 4-Cyclopentene-1,3-dione 124.9 127.0 -2.1
C3H2O3 vinylene carbonate 108.7 108.3 0.4
C4H10O Propane, 2-methoxy- 107.7 112.6 -4.9
C4H10O Propane, 2-methoxy- 113.7 112.6 1.1
C5H10O 2-Butanone, 3-methyl- 120.8 120.6 0.2
C4H8O2 1,3-Dioxolane, 2-methyl- 110.9 111.1 -0.2
C4H8O2 1,3-Dioxolane, 2-methyl- 105.2 103.6 1.6
C4H6O2 2,3-Butanedione 120.3 119.1 1.2
C2H2O4 Oxalic Acid 123.1 120.8 2.3
C4H10O2 Ethane, 1,2-dimethoxy- 113.2 108.0 5.2
CH2CHOCHCH2 Vinyl ether 119.0 122.3 -3.3
C2H2O2 Ethanedial 121.2 121.3 -0.1
C3H6O 2-Propen-1-ol 111.8 108.6 3.2
HOCH2COOH Hydroxyacetic acid 111.3 111.7 -0.4
HOCH2COOH Hydroxyacetic acid 124.2 123.8 0.4
HOCH2COOH Hydroxyacetic acid 112.6 112.5 0.1
CH3COCH2CH3 2-Butanone 122.9 122.2 0.7
CH3CHO Acetaldehyde 123.9 124.6 -0.7
CH3COCH3 Acetone 122.0 121.7 0.3
CH3CH2OH Ethanol 107.8 108.4 -0.6
H2NCH2COOH Glycine 111.5 111.7 -0.2
H2NCH2COOH Glycine 125.0 125.5 -0.5

HF/cc-pVTZ 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 40
histogram chart 35 histogram chart
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 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 -12.5
Most positive difference CH3CH(NH2)COOH Alanine 10.6