return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3+ (methyl cation)

INChI
InChI=1S/CH3/h1H3/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   74  
Energy 298.15K   56  
Atomization Enthalpy 298.15K  31 
Atomization Enthalpy 0K  31 
Entropy (298.15K) entropy  44 
Entropy at any temperature   44  
Integrated Heat Capacity integrated heat capacity  44 
Heat Capacity (Cp) Heat capacity  44 
Nuclear Repulsion Energy   69  
HOMO-LUMO Energies HOMO energies   69  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  61  
Internal Coordinates bond lengths bond angles  60 
Products of moments of inertia moments of inertia  66 
Rotational Constants rotational constants  69 
Point Group  70 
Vibrations Vibrational Frequencies vibrations  69 
Vibrational Intensities  62 
Zero-point energies  69 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   37  
Dipole dipole  44 
Quadrupole quadrupole  41 
Polarizability polarizability  44 
Other results Spin   0  
Number of basis functions   34  
Diagnostics   1  
Conformations   1