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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   245  
Energy 298.15K   228  
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   209  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x203x
Rotational Constants rotational constants x207x
Point Group  211 
Vibrations Vibrational Frequencies vibrations x207x
Vibrational Intensities  189 
Zero-point energies x207x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  131 
Other results Spin   11  
Number of basis functions   33  
Diagnostics   5  
Conformations   1