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

All data (experiment and calculated) in the CCCBDB for Na2 (Sodium diatomic)

Other names
Sodium; Sodium dimer; disodium;
INChI
InChI=1/2Na

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   821  
Energy 298.15K   217  
Atomization Enthalpy 298.15K x201x
Atomization Enthalpy 0K x206x
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x183x
Heat Capacity (Cp) Heat capacity x183x
Nuclear Repulsion Energy   786  
HOMO-LUMO Energies HOMO energies   752  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x742  
Internal Coordinates bond lengths bond angles x742x
Products of moments of inertia moments of inertia x753x
Rotational Constants rotational constants x755x
Point Group  791 
Vibrations Vibrational Frequencies vibrations x768x
Vibrational Intensities  748 
Zero-point energies x768x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   393  
Dipole dipole x461x
Quadrupole quadrupole  412 
Polarizability polarizability  382 
Other results Spin   5  
Number of basis functions   11  
Diagnostics   5  
Conformations   1