return to home page

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

All data (experiment and calculated) in the CCCBDB for NaO+ (sodium oxide cation)

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   231  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  159 
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   225  
HOMO-LUMO Energies HOMO energies   223  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  210  
Internal Coordinates bond lengths bond angles  210 
Products of moments of inertia moments of inertia  214 
Rotational Constants rotational constants  221 
Point Group  226 
Vibrations Vibrational Frequencies vibrations  221 
Vibrational Intensities  205 
Zero-point energies  221 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   115  
Dipole dipole  127 
Quadrupole quadrupole  125 
Polarizability polarizability  129 
Other results Spin   211  
Number of basis functions   5  
Diagnostics   1  
Conformations   1