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

All data (experiment and calculated) in the CCCBDB for KBr (Potassium 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   151  
Energy 298.15K   134  
Atomization Enthalpy 298.15K x112x
Atomization Enthalpy 0K  112 
Entropy (298.15K) entropy x128x
Entropy at any temperature   128  
Integrated Heat Capacity integrated heat capacity  128 
Heat Capacity (Cp) Heat capacity  128 
Nuclear Repulsion Energy   149  
HOMO-LUMO Energies HOMO energies   149  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x149  
Internal Coordinates bond lengths bond angles x149x
Products of moments of inertia moments of inertia x144x
Rotational Constants rotational constants x148x
Point Group  150 
Vibrations Vibrational Frequencies vibrations x148x
Vibrational Intensities  145 
Zero-point energies x148x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   88  
Dipole dipole x89x
Quadrupole quadrupole  88 
Polarizability polarizability  89 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1