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

All data (experiment and calculated) in the CCCBDB for NCN (NCN)


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   752  
Energy 298.15K   17  
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   751  
HOMO-LUMO Energies HOMO energies   663  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  751  
Internal Coordinates bond lengths bond angles  751 
Products of moments of inertia moments of inertia  735 
Rotational Constants rotational constants  751 
Point Group  753 
Vibrations Vibrational Frequencies vibrations  750 
Vibrational Intensities  663 
Zero-point energies  750 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   360  
Electrostatics Atom charges   415  
Dipole dipole  551 
Quadrupole quadrupole  495 
Polarizability polarizability  340 
Other results Spin   390  
Number of basis functions   31  
Diagnostics   0  
Conformations   1