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

All data (experiment and calculated) in the CCCBDB for LiH (Lithium Hydride)

Other names
Hydrure de lithium; Lithium hydride; Lithium hydride (LiH); UN 1414; UN 2805;
INChI
InChI=1/Li.H

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 x    
Energy 0K   772  
Energy 298.15K   264  
Atomization Enthalpy 298.15K x250x
Atomization Enthalpy 0K x261x
Entropy (298.15K) entropy x230x
Entropy at any temperature   230  
Integrated Heat Capacity integrated heat capacity x230x
Heat Capacity (Cp) Heat capacity x230x
Nuclear Repulsion Energy   730  
HOMO-LUMO Energies HOMO energies   717  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x683  
Internal Coordinates bond lengths bond angles x683x
Products of moments of inertia moments of inertia x706x
Rotational Constants rotational constants x713x
Point Group  728 
Vibrations Vibrational Frequencies vibrations x715x
Vibrational Intensities  603 
Zero-point energies x715x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   372  
Dipole dipole x426x
Quadrupole quadrupole  387 
Polarizability polarizability  372 
Other results Spin   24  
Number of basis functions   6  
Diagnostics   6  
Conformations   1