return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for LiOH (lithium hydroxide)

1907021335
Other names
Lithium Hydroxide; Lithium hydroxide hydrate; Lithium hydroxide, monohydrate;
INChI
InChI=1S/Li.H2O/h;1H2/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 x    
Energy 0K   635  
Energy 298.15K   603  
Atomization Enthalpy 298.15K x29x
Atomization Enthalpy 0K x32x
Entropy (298.15K) entropy x5x
Entropy at any temperature   5  
Integrated Heat Capacity integrated heat capacity x5x
Heat Capacity (Cp) Heat capacity x5x
Nuclear Repulsion Energy   611  
HOMO-LUMO Energies HOMO energies   512  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x592  
Internal Coordinates bond lengths bond angles x592x
Products of moments of inertia moments of inertia x592x
Rotational Constants rotational constants x601x
Point Group  614 
Vibrations Vibrational Frequencies vibrations fun. 600x
Vibrational Intensities  690 
Zero-point energies x600x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   14  
Electronic States Electronic states x 0  
Electrostatics Atom charges   336  
Dipole dipole x434x
Quadrupole quadrupole  353 
Polarizability polarizability  396 
Other results Spin   0  
Number of basis functions   33  
Conformations   1