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

All data (experiment and calculated) in the CCCBDB for NaOH (sodium hydroxide)

Other names
Aetznatron; Ascarite; Caustic soda; Collo-Grillrein; Collo-Tapetta; Fuers Rohr; Hydroxyde de sodium; Liquid-plumr; Lye; Natriumhydroxid; Natriumhydroxyde; Plung; Rohrputz; Rohrreiniger Rofix; Soda lye; Soda, caustic; Sodio(idrossido di); Sodium hydrate; Sodium Hydroxide; Sodium hydroxide (Na(OH)); Sodium hydroxide, anhydrous; Sodium(hydroxyde de); White caustic;
INChI
InChI=1/Na.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   240  
Energy 298.15K   216  
Atomization Enthalpy 298.15K x210x
Atomization Enthalpy 0K x213x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x179x
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x180  
Internal Coordinates bond lengths bond angles x180x
Products of moments of inertia moments of inertia x194x
Rotational Constants rotational constants x196x
Point Group  205 
Vibrations Vibrational Frequencies vibrations x196x
Vibrational Intensities  185 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole  143 
Quadrupole quadrupole  138 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1