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

All data (experiment and calculated) in the CCCBDB for MgOH (magnesium hydroxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		236
	Energy 298.15K		215
	Atomization Enthalpy 298.15K	x	212	x
	Atomization Enthalpy 0K	x	221	x
	Entropy (298.15K)	x	181	x
	Entropy at any temperature		181
	Integrated Heat Capacity	x	181	x
	Heat Capacity (Cp)	x	181	x
	Nuclear Repulsion Energy		199
	HOMO-LUMO Energies		172
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	177
	Internal Coordinates	x	177	x
	Products of moments of inertia	x	189	x
	Rotational Constants	x	193	x
	Point Group		202
Vibrations	Vibrational Frequencies		193
	Vibrational Intensities		180
	Zero-point energies		193
	Vibrational scaling factors
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		144
	Dipole		139
	Quadrupole		144
	Polarizability		126
Other results	Spin		141
	Number of basis functions		26
	Diagnostics		5
	Conformations		1