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

All data (experiment and calculated) in the CCCBDB for CuO (Copper Monoxide)

Other names
Copper monooxide; Copper(ii) oxide; Cupric oxide; Copper oxide; Copper(II) oxide;
INChI
InChI=1/Cu.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   166  
Energy 298.15K   135  
Atomization Enthalpy 298.15K x137x
Atomization Enthalpy 0K x140x
Entropy (298.15K) entropy x130x
Entropy at any temperature   130  
Integrated Heat Capacity integrated heat capacity x130x
Heat Capacity (Cp) Heat capacity x130x
Nuclear Repulsion Energy   156  
HOMO-LUMO Energies HOMO energies   155  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x154  
Internal Coordinates bond lengths bond angles x154x
Products of moments of inertia moments of inertia x153x
Rotational Constants rotational constants x154x
Point Group  156 
Vibrations Vibrational Frequencies vibrations x152x
Vibrational Intensities  146 
Zero-point energies x152x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   106  
Dipole dipole x109x
Quadrupole quadrupole  105 
Polarizability polarizability  98 
Other results Spin   154  
Number of basis functions   3  
Diagnostics   2  
Conformations   1