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

All data (experiment and calculated) in the CCCBDB for C3H5 (Allyl radical)

Other names
Allyl radical; allyl;
INChI
InChI=1/C3H5/c1-3-2/h3H,1-2H2

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   269  
Energy 298.15K   251  
Atomization Enthalpy 298.15K x247x
Atomization Enthalpy 0K  251 
Entropy (298.15K) entropy  211 
Entropy at any temperature   211  
Integrated Heat Capacity integrated heat capacity  211 
Heat Capacity (Cp) Heat capacity x211x
Nuclear Repulsion Energy   222  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x182  
Internal Coordinates bond lengths bond angles x182x
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x202x
Point Group  203 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  196 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole  156 
Quadrupole quadrupole  163 
Polarizability polarizability  137 
Other results Spin   163  
Number of basis functions   29  
Diagnostics   5  
Conformations   1