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 C₆H₅NO₂ (Nitrobenzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		167
	Energy 298.15K		161
	Atomization Enthalpy 298.15K	x	96	x
	Atomization Enthalpy 0K		99
	Entropy (298.15K)		91
	Entropy at any temperature		91
	Integrated Heat Capacity		91
	Heat Capacity (Cp)		91
	Nuclear Repulsion Energy		154
	HOMO-LUMO Energies		151
	Barriers to Internal Rotation		225
Geometries	Cartesians		192
	Internal Coordinates	x	191	x
	Products of moments of inertia	x	155	x
	Rotational Constants	x	160	x
	Point Group		160
Vibrations	Vibrational Frequencies	fun.	203	x
	Vibrational Intensities		217
	Zero-point energies		203
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		130
	Dipole	x	141	x
	Quadrupole		133
	Polarizability	x	125	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1