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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   265  
Energy 298.15K   229  
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   248  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  223  
Internal Coordinates bond lengths bond angles x223x
Products of moments of inertia moments of inertia  240 
Rotational Constants rotational constants  248 
Point Group  249 
Vibrations Vibrational Frequencies vibrations x233x
Vibrational Intensities  229 
Zero-point energies  233 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  144 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   0  
Conformations   1