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 LiF⁺ (lithium fluoride cation)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		714
	Energy 298.15K		41
	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		710
	HOMO-LUMO Energies		604
	Barriers to Internal Rotation		0
Geometries	Cartesians		693
	Internal Coordinates		693
	Products of moments of inertia		691
	Rotational Constants		700
	Point Group		711
Vibrations	Vibrational Frequencies		697
	Vibrational Intensities		847
	Zero-point energies		697
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		363
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		418
	Dipole		533
	Quadrupole		444
	Polarizability		430
Other results	Spin		709
	Number of basis functions		103
	Conformations		1