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

All data (experiment and calculated) in the CCCBDB for MgF (Magnesium monofluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		252
	Energy 298.15K		214
	Atomization Enthalpy 298.15K	x	207	x
	Atomization Enthalpy 0K	x	230	x
	Entropy (298.15K)	x	182	x
	Entropy at any temperature		182
	Integrated Heat Capacity	x	182	x
	Heat Capacity (Cp)	x	182	x
	Nuclear Repulsion Energy		209
	HOMO-LUMO Energies		184
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	185
	Internal Coordinates	x	185	x
	Products of moments of inertia	x	191	x
	Rotational Constants	x	195	x
	Point Group		213
Vibrations	Vibrational Frequencies	x	207	x
	Vibrational Intensities		195
	Zero-point energies	x	207	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		148
	Dipole		146
	Quadrupole		148
	Polarizability		112
Other results	Spin		137
	Number of basis functions		32
	Diagnostics		5
	Conformations		1