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

All data (experiment and calculated) in the CCCBDB for BeO (beryllium oxide)

Other names
BeO; Beryllia; Beryllium monoxide; Beryllium oxide; Beryllium oxide (BeO); Beryllium oxide, α; Thermalox;
INChI
InChI=1/Be.O

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 x    
Energy 0K   588  
Energy 298.15K   233  
Atomization Enthalpy 298.15K x221x
Atomization Enthalpy 0K x229x
Entropy (298.15K) entropy x194x
Entropy at any temperature   194  
Integrated Heat Capacity integrated heat capacity x194x
Heat Capacity (Cp) Heat capacity x194x
Nuclear Repulsion Energy   554  
HOMO-LUMO Energies HOMO energies   479  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x518  
Internal Coordinates bond lengths bond angles x518x
Products of moments of inertia moments of inertia x531x
Rotational Constants rotational constants x541x
Point Group  556 
Vibrations Vibrational Frequencies vibrations x542x
Vibrational Intensities  482 
Zero-point energies x542x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   331  
Dipole dipole  400 
Quadrupole quadrupole  370 
Polarizability polarizability  319 
Other results Spin   9  
Number of basis functions   59  
Diagnostics   5  
Conformations   1