I.B.3. (II.A.2.)

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		124
	Energy 298.15K		109
	Atomization Enthalpy 298.15K	x	105	x
	Atomization Enthalpy 0K		109
	Entropy (298.15K)		98
	Entropy at any temperature		98
	Integrated Heat Capacity		98
	Heat Capacity (Cp)		98
	Nuclear Repulsion Energy		115
	HOMO-LUMO Energies		108
	Barriers to Internal Rotation		9
Geometries	Cartesians		156
	Internal Coordinates	x	156	x
	Products of moments of inertia		113
	Rotational Constants		117
	Point Group		117
Vibrations	Vibrational Frequencies	x	168	x
	Vibrational Intensities		167
	Zero-point energies		168
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		101
	Dipole		105
	Quadrupole		102
	Polarizability		88
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		3
	Conformations		1