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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;
INChI
InChI=1/C3H4O/c1-2-3-4/h3-4H,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      
Enthalpy 0K enthalpy of formation      
Energy 0K   220  
Energy 298.15K   203  
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   198  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants  196 
Point Group  199 
Vibrations Vibrational Frequencies vibrations  190 
Vibrational Intensities  190 
Zero-point energies  190 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   193  
Dipole dipole  123 
Quadrupole quadrupole  191 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1