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

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


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   454  
Energy 298.15K   11  
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   455  
HOMO-LUMO Energies HOMO energies   454  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  452  
Internal Coordinates bond lengths bond angles  452 
Products of moments of inertia moments of inertia  425 
Rotational Constants rotational constants  434 
Point Group  457 
Vibrations Vibrational Frequencies vibrations  441 
Vibrational Intensities  416 
Zero-point energies  441 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   286  
Dipole dipole  300 
Quadrupole quadrupole  295 
Polarizability polarizability  269 
Other results Spin   451  
Number of basis functions   59  
Diagnostics   0  
Conformations   2 x