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 BAl (Boron Aluminum)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		586
	Energy 298.15K		565
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		587
	HOMO-LUMO Energies		495
	Barriers to Internal Rotation		0
Geometries	Cartesians		586
	Internal Coordinates		586
	Products of moments of inertia		578
	Rotational Constants		586
	Point Group		588
Vibrations	Vibrational Frequencies		585
	Vibrational Intensities		499
	Zero-point energies		585
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		335
	Dipole		449
	Quadrupole		374
	Polarizability		352
Other results	Spin		587
	Number of basis functions		33
	Conformations		1