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

All data (experiment and calculated) in the CCCBDB for BeN+ (Beryllium mononitride cation)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   299  
Energy 298.15K   13  
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   296  
HOMO-LUMO Energies HOMO energies   295  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  295  
Internal Coordinates bond lengths bond angles  295 
Products of moments of inertia moments of inertia  282 
Rotational Constants rotational constants  293 
Point Group  297 
Vibrations Vibrational Frequencies vibrations  310 
Vibrational Intensities  274 
Zero-point energies  310 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 280  
Electrostatics Atom charges   147  
Dipole dipole  162 
Quadrupole quadrupole  164 
Polarizability polarizability  156 
Other results Spin   22  
Number of basis functions   60  
Diagnostics   1  
Conformations   1