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

All data (experiment and calculated) in the CCCBDB for Al₂ (Aluminum diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K	x
	Energy 0K		500
	Energy 298.15K		267
	Atomization Enthalpy 298.15K		256
	Atomization Enthalpy 0K	x	439	x
	Entropy (298.15K)	x	244	x
	Entropy at any temperature		244
	Integrated Heat Capacity	x	244	x
	Heat Capacity (Cp)	x	244	x
	Nuclear Repulsion Energy		463
	HOMO-LUMO Energies		455
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	439
	Internal Coordinates	x	439	x
	Products of moments of inertia	x	433	x
	Rotational Constants	x	448	x
	Point Group		451
Vibrations	Vibrational Frequencies	x	445	x
	Vibrational Intensities		406
	Zero-point energies	x	445	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	229
Electrostatics	Atom charges		293
	Dipole	x	281	x
	Quadrupole		276
	Polarizability		277
Other results	Spin		178
	Number of basis functions		34
	Diagnostics		6
	Conformations		1