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 C₃H₇ONO (Propyl nitrite)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		533
	Energy 298.15K		333
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		525
	HOMO-LUMO Energies		523
	Barriers to Internal Rotation		0
Geometries	Cartesians		524
	Internal Coordinates		522
	Products of moments of inertia		500
	Rotational Constants		513
	Point Group		533
Vibrations	Vibrational Frequencies		508
	Vibrational Intensities		511
	Zero-point energies		508
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		10
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		353
	Dipole		417
	Quadrupole		384
	Polarizability	x	387	x
Other results	Spin		0
	Number of basis functions		24
	Conformations		2	x