return to home page

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

All data (experiment and calculated) in the CCCBDB for BeO+ (Beryllium monoxide cation)

INChI
InChI=1S/Be.O/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   652  
Energy 298.15K   20  
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   648  
HOMO-LUMO Energies HOMO energies   648  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  627  
Internal Coordinates bond lengths bond angles  627 
Products of moments of inertia moments of inertia  627 
Rotational Constants rotational constants  642 
Point Group  649 
Vibrations Vibrational Frequencies vibrations  391 
Vibrational Intensities  352 
Zero-point energies  391 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   364  
Dipole dipole  442 
Quadrupole quadrupole  412 
Polarizability polarizability  346 
Other results Spin   646  
Number of basis functions   59  
Diagnostics   1  
Conformations   1