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

All data (experiment and calculated) in the CCCBDB for N2 (Nitrogen diatomic)

Other names
Diatomic nitrogen; Dinitrogen; Molecular nitrogen; Nitrogen; Nitrogen gas; Nitrogen-14; UN 1066; UN 1977;
INChI
InChI=1/N2/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   1083  
Energy 298.15K   299  
Atomization Enthalpy 298.15K x282x
Atomization Enthalpy 0K x284x
Entropy (298.15K) entropy x251x
Entropy at any temperature   251  
Integrated Heat Capacity integrated heat capacity x251x
Heat Capacity (Cp) Heat capacity x251x
Nuclear Repulsion Energy   1036  
HOMO-LUMO Energies HOMO energies   929  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x964  
Internal Coordinates bond lengths bond angles x964x
Products of moments of inertia moments of inertia x981x
Rotational Constants rotational constants x991x
Point Group  1018 
Vibrations Vibrational Frequencies vibrations x988x
Vibrational Intensities  955 
Zero-point energies x988x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   528  
Dipole dipole x618x
Quadrupole quadrupole x566x
Polarizability polarizability x506x
Other results Spin   0  
Number of basis functions   63  
Diagnostics   6  
Conformations   1