Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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		612
	Energy 298.15K		555
	Atomization Enthalpy 298.15K		32
	Atomization Enthalpy 0K	x	212	x
	Entropy (298.15K)	x	26	x
	Entropy at any temperature		26
	Integrated Heat Capacity	x	26	x
	Heat Capacity (Cp)	x	26	x
	Nuclear Repulsion Energy		575
	HOMO-LUMO Energies		530
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	554
	Internal Coordinates	x	553	x
	Products of moments of inertia	x	535	x
	Rotational Constants	x	550	x
	Point Group		589
Vibrations	Vibrational Frequencies	fun. har.	549	x
	Vibrational Intensities		693
	Zero-point energies	x	549	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		15
Electronic States	Electronic states	x	300
Electrostatics	Atom charges		350
	Dipole	x	376	x
	Quadrupole		361
	Polarizability		393
Other results	Spin		324
	Number of basis functions		97
	Conformations		1