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 NO₂⁺ (Nitrogen dioxide cation)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		566
	Energy 298.15K		528
	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		550
	HOMO-LUMO Energies		471
	Barriers to Internal Rotation		0
Geometries	Cartesians		557
	Internal Coordinates		557
	Products of moments of inertia	x	539	x
	Rotational Constants	x	548	x
	Point Group		563
Vibrations	Vibrational Frequencies	fun.	561	x
	Vibrational Intensities		709
	Zero-point energies	x	561	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		343
	Dipole		394
	Quadrupole		324
	Polarizability		359
Other results	Spin		0
	Number of basis functions		75
	Conformations		1