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)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		684
	Energy 298.15K		627
	Atomization Enthalpy 298.15K	x	45	x
	Atomization Enthalpy 0K	x	48	x
	Entropy (298.15K)	x	15	x
	Entropy at any temperature		15
	Integrated Heat Capacity	x	15	x
	Heat Capacity (Cp)	x	15	x
	Nuclear Repulsion Energy		667
	HOMO-LUMO Energies		564
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	623
	Internal Coordinates	x	623	x
	Products of moments of inertia	x	627	x
	Rotational Constants	x	637	x
	Point Group		665
Vibrations	Vibrational Frequencies	fun. har.	627	x
	Vibrational Intensities		1086
	Zero-point energies	x	627	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		417
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		405
	Dipole	x	483	x
	Quadrupole		444
	Polarizability	x	439	x
Other results	Spin		667
	Number of basis functions		75
	Conformations		1