return to home page

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

All data (experiment and calculated) in the CCCBDB for NaO- (sodium oxide anion)

INChI
InChI=1S/Na.O/q;-1

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   212  
Energy 298.15K   6  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   208  
HOMO-LUMO Energies HOMO energies   206  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  194  
Internal Coordinates bond lengths bond angles  194 
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  207 
Point Group  209 
Vibrations Vibrational Frequencies vibrations  207 
Vibrational Intensities  197 
Zero-point energies  207 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   132  
Dipole dipole  137 
Quadrupole quadrupole  137 
Polarizability polarizability  126 
Other results Spin   13  
Number of basis functions   32  
Diagnostics   1  
Conformations   1