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 HeLi⁺ (Helium Lithium cation)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		618
	Energy 298.15K		8
	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		617
	HOMO-LUMO Energies		542
	Barriers to Internal Rotation		0
Geometries	Cartesians		617
	Internal Coordinates		14
	Products of moments of inertia		611
	Rotational Constants		617
	Point Group		618
Vibrations	Vibrational Frequencies		604
	Vibrational Intensities		529
	Zero-point energies		604
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		402
Electronic States	Electronic states		0
Electrostatics	Atom charges		339
	Dipole		487
	Quadrupole		396
	Polarizability		393
Other results	Spin		0
	Number of basis functions		34
	Conformations		1