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 H₂I⁺ (Iodonium)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		116
	Energy 298.15K		0
	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		119
	HOMO-LUMO Energies		98
	Barriers to Internal Rotation		0
Geometries	Cartesians		119
	Internal Coordinates		119
	Products of moments of inertia		119
	Rotational Constants		119
	Point Group		120
Vibrations	Vibrational Frequencies		114
	Vibrational Intensities		103
	Zero-point energies		114
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		37
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		67
	Dipole		86
	Quadrupole		75
	Polarizability		78
Other results	Spin		0
	Number of basis functions		7
	Conformations		1