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

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

INChI
InChI=1S/C3H5/c1-3-2/h3H,1-2H2/q+1

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   288  
Energy 298.15K   9  
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   286  
HOMO-LUMO Energies HOMO energies   285  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  285  
Internal Coordinates bond lengths bond angles  285 
Products of moments of inertia moments of inertia  273 
Rotational Constants rotational constants  280 
Point Group  287 
Vibrations Vibrational Frequencies vibrations  279 
Vibrational Intensities  264 
Zero-point energies  279 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   169  
Dipole dipole  175 
Quadrupole quadrupole  172 
Polarizability polarizability  176 
Other results Spin   1  
Number of basis functions   36  
Diagnostics   0  
Conformations   1