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

All data (experiment and calculated) in the CCCBDB for Mg₂ (Magnesium diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		207
	Energy 298.15K		191
	Atomization Enthalpy 298.15K	x	181	x
	Atomization Enthalpy 0K	x	184	x
	Entropy (298.15K)	x	158	x
	Entropy at any temperature		158
	Integrated Heat Capacity	x	158	x
	Heat Capacity (Cp)	x	158	x
	Nuclear Repulsion Energy		177
	HOMO-LUMO Energies		156
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	157
	Internal Coordinates	x	157	x
	Products of moments of inertia	x	169	x
	Rotational Constants	x	172	x
	Point Group		184
Vibrations	Vibrational Frequencies	x	169	x
	Vibrational Intensities		154
	Zero-point energies	x	169	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		120
	Dipole	x	121	x
	Quadrupole		115
	Polarizability		104
Other results	Spin		12
	Number of basis functions		33
	Diagnostics		5
	Conformations		1