return to home page

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

All data (experiment and calculated) in the CCCBDB for BN (boron nitride)

INChI
InChI=1/BN/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   1462  
Energy 298.15K   316  
Atomization Enthalpy 298.15K x251x
Atomization Enthalpy 0K x479x
Entropy (298.15K) entropy x242x
Entropy at any temperature   242  
Integrated Heat Capacity integrated heat capacity x242x
Heat Capacity (Cp) Heat capacity x242x
Nuclear Repulsion Energy   1430  
HOMO-LUMO Energies HOMO energies   1277  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1391  
Internal Coordinates bond lengths bond angles x1391x
Products of moments of inertia moments of inertia x1395x
Rotational Constants rotational constants x1421x
Point Group  1431 
Vibrations Vibrational Frequencies vibrations x1420x
Vibrational Intensities  1237 
Zero-point energies x1420x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 676  
Electrostatics Atom charges   786  
Dipole dipole  922 
Quadrupole quadrupole  841 
Polarizability polarizability  741 
Other results Spin   757  
Number of basis functions   59  
Diagnostics   5  
Conformations   1