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

All data (experiment and calculated) in the CCCBDB for N2+ (diatomic nitrogen 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   649  
Energy 298.15K   204  
Atomization Enthalpy 298.15K  148 
Atomization Enthalpy 0K  146 
Entropy (298.15K) entropy x179x
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity  179 
Heat Capacity (Cp) Heat capacity  179 
Nuclear Repulsion Energy   643  
HOMO-LUMO Energies HOMO energies   580  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  632  
Internal Coordinates bond lengths bond angles  632 
Products of moments of inertia moments of inertia x627x
Rotational Constants rotational constants x642x
Point Group  644 
Vibrations Vibrational Frequencies vibrations x644x
Vibrational Intensities  633 
Zero-point energies x644x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   354  
Dipole dipole  432 
Quadrupole quadrupole  393 
Polarizability polarizability  346 
Other results Spin   631  
Number of basis functions   63  
Diagnostics   0  
Conformations   1