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

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

Other names
Carbon nitride; Carbon nitride (C2N2); Cyanogen; Cyanogen (C2N2); Cyanogen gas; Cyanogene; Dicyan; Dicyanogen; Ethanedinitrile; NCCN; Nitriloacetonitrile; Oxalic acid dinitrile; Oxalic nitrile; Oxalonitrile; Oxalyl cyanide; Prussite; Rcra waste number P031; UN 1026;
INChI
InChI=1/C2N2/c3-1-2-4

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   255  
Energy 298.15K   236  
Atomization Enthalpy 298.15K x229x
Atomization Enthalpy 0K x228x
Entropy (298.15K) entropy x197x
Entropy at any temperature   197  
Integrated Heat Capacity integrated heat capacity x197x
Heat Capacity (Cp) Heat capacity x197x
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x181  
Internal Coordinates bond lengths bond angles x181x
Products of moments of inertia moments of inertia x196x
Rotational Constants rotational constants x201x
Point Group  202 
Vibrations Vibrational Frequencies vibrations x200x
Vibrational Intensities  193 
Zero-point energies x200x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole x160x
Quadrupole quadrupole  154 
Polarizability polarizability  140 
Other results Spin   9  
Number of basis functions   5  
Diagnostics   5  
Conformations   1