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

All data (experiment and calculated) in the CCCBDB for LiN (Lithium Nitride)


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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   512  
Energy 298.15K   17  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   506  
HOMO-LUMO Energies HOMO energies   479  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  478  
Internal Coordinates bond lengths bond angles  478 
Products of moments of inertia moments of inertia  464 
Rotational Constants rotational constants  476 
Point Group  508 
Vibrations Vibrational Frequencies vibrations  508 
Vibrational Intensities  453 
Zero-point energies  508 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   238  
Electrostatics Atom charges   286  
Dipole dipole  285 
Quadrupole quadrupole  280 
Polarizability polarizability  266 
Other results Spin   267  
Number of basis functions   5  
Diagnostics   0  
Conformations   1