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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   293  
Energy 298.15K   7  
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   290  
HOMO-LUMO Energies HOMO energies   289  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  289  
Internal Coordinates bond lengths bond angles  289 
Products of moments of inertia moments of inertia  279 
Rotational Constants rotational constants  284 
Point Group  291 
Vibrations Vibrational Frequencies vibrations  284 
Vibrational Intensities  269 
Zero-point energies  284 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   184  
Dipole dipole  185 
Quadrupole quadrupole  184 
Polarizability polarizability  186 
Other results Spin   1  
Number of basis functions   29  
Diagnostics   0  
Conformations   1