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

All data (experiment and calculated) in the CCCBDB for CH3CHCH (1-propenyl radical)

INChI
InChI=1S/C3H5/c1-3-2/h1,3H,2H3

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   358  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   359  
HOMO-LUMO Energies HOMO energies   310  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  355  
Internal Coordinates bond lengths bond angles  355 
Products of moments of inertia moments of inertia  345 
Rotational Constants rotational constants  352 
Point Group  360 
Vibrations Vibrational Frequencies vibrations  352 
Vibrational Intensities  324 
Zero-point energies  352 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   213  
Dipole dipole  281 
Quadrupole quadrupole  253 
Polarizability polarizability  198 
Other results Spin   359  
Number of basis functions   31  
Diagnostics   0  
Conformations   1