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

All data (experiment and calculated) in the CCCBDB for NaBr (Sodium Bromide)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   262  
Energy 298.15K   226  
Atomization Enthalpy 298.15K x209x
Atomization Enthalpy 0K  219 
Entropy (298.15K) entropy x209x
Entropy at any temperature   209  
Integrated Heat Capacity integrated heat capacity  209 
Heat Capacity (Cp) Heat capacity x209x
Nuclear Repulsion Energy   246  
HOMO-LUMO Energies HOMO energies   230  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x232  
Internal Coordinates bond lengths bond angles x232x
Products of moments of inertia moments of inertia x239x
Rotational Constants rotational constants x245x
Point Group  247 
Vibrations Vibrational Frequencies vibrations x230x
Vibrational Intensities  204 
Zero-point energies x230x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   200  
Dipole dipole x130x
Quadrupole quadrupole  128 
Polarizability polarizability  128 
Other results Spin   9  
Number of basis functions   4  
Diagnostics   5  
Conformations   1