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

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


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   255  
Energy 298.15K   229  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  198 
Entropy (298.15K) entropy  210 
Entropy at any temperature   210  
Integrated Heat Capacity integrated heat capacity  210 
Heat Capacity (Cp) Heat capacity  210 
Nuclear Repulsion Energy   247  
HOMO-LUMO Energies HOMO energies   244  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  233  
Internal Coordinates bond lengths bond angles  233 
Products of moments of inertia moments of inertia  239 
Rotational Constants rotational constants  246 
Point Group  248 
Vibrations Vibrational Frequencies vibrations  247 
Vibrational Intensities  220 
Zero-point energies  247 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   121  
Dipole dipole  133 
Quadrupole quadrupole  131 
Polarizability polarizability  134 
Other results Spin   245  
Number of basis functions   59  
Diagnostics   1  
Conformations   1