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

All data (experiment and calculated) in the CCCBDB for CN (Cyano radical)

Other names
Cyano radical; Cyanogen;
INChI
InChI=1/CN/c1-2

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   324  
Energy 298.15K   297  
Atomization Enthalpy 298.15K x287x
Atomization Enthalpy 0K x292x
Entropy (298.15K) entropy x257x
Entropy at any temperature   257  
Integrated Heat Capacity integrated heat capacity x257x
Heat Capacity (Cp) Heat capacity x257x
Nuclear Repulsion Energy   277  
HOMO-LUMO Energies HOMO energies   243  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x231  
Internal Coordinates bond lengths bond angles x231x
Products of moments of inertia moments of inertia x252x
Rotational Constants rotational constants x256x
Point Group  257 
Vibrations Vibrational Frequencies vibrations x254x
Vibrational Intensities  225 
Zero-point energies x254x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   183  
Dipole dipole x174x
Quadrupole quadrupole  167 
Polarizability polarizability  144 
Other results Spin   190  
Number of basis functions   6  
Diagnostics   6  
Conformations   1