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

All data (experiment and calculated) in the CCCBDB for CH3CN+ (Acetonitrile cation)

INChI
InChI=1S/C2H3N/c1-2-3/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   452  
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   453  
HOMO-LUMO Energies HOMO energies   452  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  450  
Internal Coordinates bond lengths bond angles  450 
Products of moments of inertia moments of inertia  422 
Rotational Constants rotational constants  429 
Point Group  455 
Vibrations Vibrational Frequencies vibrations  435 
Vibrational Intensities  410 
Zero-point energies  435 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   302  
Dipole dipole  307 
Quadrupole quadrupole  307 
Polarizability polarizability  272 
Other results Spin   449  
Number of basis functions   33  
Diagnostics   0  
Conformations   2 x