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

All data (experiment and calculated) in the CCCBDB for C2N2+ (Cyanogen cation)

INChI
InChI=1S/C2N2/c3-1-2-4/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   245  
Energy 298.15K   10  
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   242  
HOMO-LUMO Energies HOMO energies   52  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  240  
Internal Coordinates bond lengths bond angles  240 
Products of moments of inertia moments of inertia  234 
Rotational Constants rotational constants  241 
Point Group  243 
Vibrations Vibrational Frequencies vibrations  251 
Vibrational Intensities  228 
Zero-point energies  251 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   146  
Dipole dipole  151 
Quadrupole quadrupole  151 
Polarizability polarizability  135 
Other results Spin   229  
Number of basis functions   32  
Diagnostics   0  
Conformations   1