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

All data (experiment and calculated) in the CCCBDB for CaO (Calcium monoxide)

Other names
Calcium oxide; Lime; Calcia; Calx;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   175  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x135x
Atomization Enthalpy 0K x136x
Entropy (298.15K) entropy x146x
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity x146x
Heat Capacity (Cp) Heat capacity x146x
Nuclear Repulsion Energy   167  
HOMO-LUMO Energies HOMO energies   165  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x168  
Internal Coordinates bond lengths bond angles x168x
Products of moments of inertia moments of inertia x162x
Rotational Constants rotational constants x166x
Point Group  168 
Vibrations Vibrational Frequencies vibrations x166x
Vibrational Intensities  151 
Zero-point energies x166x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   101  
Dipole dipole  100 
Quadrupole quadrupole  97 
Polarizability polarizability  101 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1