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

All data (experiment and calculated) in the CCCBDB for BeN (Beryllium mononitride)


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   738  
Energy 298.15K   18  
Atomization Enthalpy 298.15K x0x
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   741  
HOMO-LUMO Energies HOMO energies   739  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  738  
Internal Coordinates bond lengths bond angles  738 
Products of moments of inertia moments of inertia  716 
Rotational Constants rotational constants  730 
Point Group  742 
Vibrations Vibrational Frequencies vibrations  730 
Vibrational Intensities  642 
Zero-point energies  730 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 367  
Electrostatics Atom charges   428  
Dipole dipole  562 
Quadrupole quadrupole  505 
Polarizability polarizability  397 
Other results Spin   739  
Number of basis functions   60  
Diagnostics   1  
Conformations   1