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 C₆H₅NO (nitrosobenzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		470
	Energy 298.15K		16
	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		471
	HOMO-LUMO Energies		448
	Barriers to Internal Rotation		0
Geometries	Cartesians		471
	Internal Coordinates		471
	Products of moments of inertia		463
	Rotational Constants		471
	Point Group		472
Vibrations	Vibrational Frequencies		448
	Vibrational Intensities		437
	Zero-point energies		448
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		30
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		301
	Dipole		407
	Quadrupole		334
	Polarizability		356
Other results	Spin		0
	Number of basis functions		30
	Conformations		1