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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH3CH2OH (Ethanol)

Other names
Absolute ethanol; Aethanol; Aethylalkohol; Alcare Hand Degermer; Alcohol; Alcohol anhydrous; Alcohol, dehydrated; Alcohol, diluted; Alcohols; Alcool ethylique; Alcool etilico; Algrain; Alkohol; Alkoholu etylowego; Anhydrol; Cologne spirit; Cologne spirits; Denatured alcohol CD-10; Denatured alcohol CD-5; Denatured alcohol CD-5a; Denatured alcohol SD-1; Denatured alcohol SD-13a; Denatured alcohol SD-17; Denatured alcohol SD-23a; Denatured alcohol SD-28; Denatured alcohol SD-30; Denatured alcohol SD-39b; Denatured alcohol SD-39c; Denatured alcohol SD-3a; Denatured alcohol SD-40m; Denatured ethanol; Etanolo; Ethanol; Ethanol 200 proof; Ethanol, solution; Ethyl alc; Ethyl alcohol; Ethyl alcohol anhydrous; Ethyl hydrate; Ethyl hydroxide; EtOH; Etylowy alkohol; Fermentation alcohol; Grain alcohol; Jaysol; Jaysol S; Methylcarbinol; Molasses alcohol; NCI-C03134; Potato alcohol; SD Alchol 23-hydrogen; SD alcohol 23-hydrogen; Spirits of wine; Spirt; Tecsol; Tecsol C; Thanol; UN 1170;
INChI
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   255  
Energy 298.15K   239  
Atomization Enthalpy 298.15K x232x
Atomization Enthalpy 0K x233x
Entropy (298.15K) entropy x205x
Entropy at any temperature   205  
Integrated Heat Capacity integrated heat capacity x204x
Heat Capacity (Cp) Heat capacity x194x
Nuclear Repulsion Energy   231  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation x29x
Geometries Cartesians x190  
Internal Coordinates bond lengths bond angles x190x
Products of moments of inertia moments of inertia x193x
Rotational Constants rotational constants x198x
Point Group  200 
Vibrations Vibrational Frequencies vibrations x209x
Vibrational Intensities  200 
Zero-point energies  209 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole x159x
Quadrupole quadrupole  98 
Polarizability polarizability x140x
Other results Spin   0  
Number of basis functions   29  
Diagnostics   4  
Conformations   1