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

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

Other names
Boron carbide;
INChI
InChI=1S/CB/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      
Energy 0K   215  
Energy 298.15K   9  
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   209  
HOMO-LUMO Energies HOMO energies   10  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  208  
Internal Coordinates bond lengths bond angles  208 
Products of moments of inertia moments of inertia  202 
Rotational Constants rotational constants  208 
Point Group  210 
Vibrations Vibrational Frequencies vibrations  220 
Vibrational Intensities  206 
Zero-point energies  220 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   9  
Dipole dipole  120 
Quadrupole quadrupole  120 
Polarizability polarizability  119 
Other results Spin   208  
Number of basis functions   31  
Diagnostics   0  
Conformations   1