return to home page

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

All data (experiment and calculated) in the CCCBDB for LiBr- (lithium bromide cation)

INChI
InChI=1S/BrH.Li/h1H;/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   221  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  3 
Atomization Enthalpy 0K  183 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  217  
Internal Coordinates bond lengths bond angles  217 
Products of moments of inertia moments of inertia  209 
Rotational Constants rotational constants  216 
Point Group  218 
Vibrations Vibrational Frequencies vibrations  216 
Vibrational Intensities  203 
Zero-point energies  216 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   114  
Dipole dipole  126 
Quadrupole quadrupole  124 
Polarizability polarizability  127 
Other results Spin   206  
Number of basis functions   4  
Diagnostics   1  
Conformations   1