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

All data (experiment and calculated) in the CCCBDB for CH2CHOH (ethenol)

Other names
Vinyl alcohol; Hydroxyethylene; ethenol;
INChI
InChI=1/C2H4O/c1-2-3/h2-3H,1H2

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      
Energy 0K   247  
Energy 298.15K   227  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K  212 
Entropy (298.15K) entropy  199 
Entropy at any temperature   199  
Integrated Heat Capacity integrated heat capacity  199 
Heat Capacity (Cp) Heat capacity  199 
Nuclear Repulsion Energy   230  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  206  
Internal Coordinates bond lengths bond angles x206x
Products of moments of inertia moments of inertia  224 
Rotational Constants rotational constants  230 
Point Group  231 
Vibrations Vibrational Frequencies vibrations x217x
Vibrational Intensities  213 
Zero-point energies  217 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  135 
Quadrupole quadrupole  135 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   1