return to home page

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

All data (experiment and calculated) in the CCCBDB for BC (boron monocarbide)

Other names
Boron carbide;

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   593  
Energy 298.15K   19  
Atomization Enthalpy 298.15K x7x
Atomization Enthalpy 0K  187 
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   588  
HOMO-LUMO Energies HOMO energies   389  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x579  
Internal Coordinates bond lengths bond angles x579x
Products of moments of inertia moments of inertia x564x
Rotational Constants rotational constants x578x
Point Group  589 
Vibrations Vibrational Frequencies vibrations  589 
Vibrational Intensities  532 
Zero-point energies  589 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 221  
Electrostatics Atom charges   228  
Dipole dipole  406 
Quadrupole quadrupole  373 
Polarizability polarizability  324 
Other results Spin   587  
Number of basis functions   34  
Diagnostics   0  
Conformations   1