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

All data (experiment and calculated) in the CCCBDB for C3H4O (allenol)

Other names
1,2-propadiene-1-ol; 1,2-propadiene-3-ol; propadienol; propa-1,2-dien-1-ol;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   236  
Energy 298.15K   205  
Atomization Enthalpy 298.15K  182 
Atomization Enthalpy 0K  187 
Entropy (298.15K) entropy  171 
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity  171 
Nuclear Repulsion Energy   214  
HOMO-LUMO Energies HOMO energies   213  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  202  
Internal Coordinates bond lengths bond angles  202 
Products of moments of inertia moments of inertia  204 
Rotational Constants rotational constants  212 
Point Group  215 
Vibrations Vibrational Frequencies vibrations  204 
Vibrational Intensities  204 
Zero-point energies  204 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   201  
Dipole dipole  132 
Quadrupole quadrupole  198 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1