return to home page

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

All data (experiment and calculated) in the CCCBDB for LiBr (Lithium Bromide)

INChI
InChI=1/BrH.Li/h1H;/q;+1/p-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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   255  
Energy 298.15K   215  
Atomization Enthalpy 298.15K x199x
Atomization Enthalpy 0K  213 
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity  193 
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x223  
Internal Coordinates bond lengths bond angles x223x
Products of moments of inertia moments of inertia x226x
Rotational Constants rotational constants x232x
Point Group  235 
Vibrations Vibrational Frequencies vibrations x222x
Vibrational Intensities  196 
Zero-point energies x222x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   173  
Dipole dipole x125x
Quadrupole quadrupole  120 
Polarizability polarizability  119 
Other results Spin   9  
Number of basis functions   4  
Diagnostics   5  
Conformations   1