return to home page

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

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

INChI
InChI=1S/BN/c1-2/q+1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   234  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   228  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  215  
Internal Coordinates bond lengths bond angles  215 
Products of moments of inertia moments of inertia  222 
Rotational Constants rotational constants  228 
Point Group  229 
Vibrations Vibrational Frequencies vibrations  229 
Vibrational Intensities  207 
Zero-point energies  229 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   122  
Dipole dipole  127 
Quadrupole quadrupole  127 
Polarizability polarizability  128 
Other results Spin   227  
Number of basis functions   31  
Diagnostics   1  
Conformations   1