return to home page

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

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

INChI
InChI=1S/Be.N

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      
Energy 0K   464  
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   461  
HOMO-LUMO Energies HOMO energies   460  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  460  
Internal Coordinates bond lengths bond angles  460 
Products of moments of inertia moments of inertia  447 
Rotational Constants rotational constants  460 
Point Group  463 
Vibrations Vibrational Frequencies vibrations  460 
Vibrational Intensities  425 
Zero-point energies  460 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 224  
Electrostatics Atom charges   272  
Dipole dipole  272 
Quadrupole quadrupole  273 
Polarizability polarizability  247 
Other results Spin   449  
Number of basis functions   31  
Diagnostics   1  
Conformations   1