return to home page

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   970  
Energy 298.15K   260  
Atomization Enthalpy 298.15K x246x
Atomization Enthalpy 0K  250 
Entropy (298.15K) entropy  210 
Entropy at any temperature   210  
Integrated Heat Capacity integrated heat capacity  210 
Heat Capacity (Cp) Heat capacity x210x
Nuclear Repulsion Energy   924  
HOMO-LUMO Energies HOMO energies   912  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x880  
Internal Coordinates bond lengths bond angles x880x
Products of moments of inertia moments of inertia x865x
Rotational Constants rotational constants x876x
Point Group  905 
Vibrations Vibrational Frequencies vibrations x875x
Vibrational Intensities  743 
Zero-point energies  875 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   512  
Dipole dipole  581 
Quadrupole quadrupole  542 
Polarizability polarizability  446 
Other results Spin   866  
Number of basis functions   36  
Diagnostics   5  
Conformations   1