return to home page

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

All data (experiment and calculated) in the CCCBDB for ZnO (zinc monoxide)

Other names
Zinc oxide; zinc(II) oxide;
INChI
InChI=1/O.Zn

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   187  
Energy 298.15K   150  
Atomization Enthalpy 298.15K  147 
Atomization Enthalpy 0K  147 
Entropy (298.15K) entropy  146 
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity  146 
Heat Capacity (Cp) Heat capacity  146 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles  182 
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  180 
Point Group  184 
Vibrations Vibrational Frequencies vibrations  180 
Vibrational Intensities  173 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   106  
Dipole dipole  111 
Quadrupole quadrupole  107 
Polarizability polarizability  107 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   0  
Conformations   1