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

All data (experiment and calculated) in the CCCBDB for LiBe (Lithium Beryllium)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   340  
Energy 298.15K   3  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   338  
HOMO-LUMO Energies HOMO energies   338  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  326  
Internal Coordinates bond lengths bond angles  326 
Products of moments of inertia moments of inertia  320 
Rotational Constants rotational constants  325 
Point Group  339 
Vibrations Vibrational Frequencies vibrations  324 
Vibrational Intensities  293 
Zero-point energies  324 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   207  
Dipole dipole  275 
Quadrupole quadrupole  244 
Polarizability polarizability  191 
Other results Spin   338  
Number of basis functions   28  
Diagnostics   0  
Conformations   1