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	x
	Enthalpy 0K	x
	Energy 0K		230
	Energy 298.15K		215
	Atomization Enthalpy 298.15K	x	210	x
	Atomization Enthalpy 0K	x	213	x
	Entropy (298.15K)	x	181	x
	Entropy at any temperature		181
	Integrated Heat Capacity	x	181	x
	Heat Capacity (Cp)	x	179	x
	Nuclear Repulsion Energy		190
	HOMO-LUMO Energies		173
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	170
	Internal Coordinates	x	170	x
	Products of moments of inertia	x	186	x
	Rotational Constants	x	187	x
	Point Group		195
Vibrations	Vibrational Frequencies	x	187	x
	Vibrational Intensities		176
	Zero-point energies	x	187	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		2
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		135
	Dipole		138
	Quadrupole		135
	Polarizability		125
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1