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

All data (experiment and calculated) in the CCCBDB for C₆H₅NH₂ (aniline)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		151
	Energy 298.15K		139
	Atomization Enthalpy 298.15K	x	133	x
	Atomization Enthalpy 0K		137
	Entropy (298.15K)		129
	Entropy at any temperature		129
	Integrated Heat Capacity		129
	Heat Capacity (Cp)		129
	Nuclear Repulsion Energy		146
	HOMO-LUMO Energies		139
	Barriers to Internal Rotation		13
Geometries	Cartesians		127
	Internal Coordinates	x	127	x
	Products of moments of inertia	x	139	x
	Rotational Constants	x	143	x
	Point Group		146
Vibrations	Vibrational Frequencies		140
	Vibrational Intensities		140
	Zero-point energies		140
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		120
	Dipole		118
	Quadrupole		117
	Polarizability		117
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		4
	Conformations		1