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

All data (experiment and calculated) in the CCCBDB for C₆H₅CH₃ (toluene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		161
	Energy 298.15K		152
	Atomization Enthalpy 298.15K	x	144	x
	Atomization Enthalpy 0K		143
	Entropy (298.15K)		139
	Entropy at any temperature		139
	Integrated Heat Capacity		139
	Heat Capacity (Cp)	x	139	x
	Nuclear Repulsion Energy		156
	HOMO-LUMO Energies		143
	Barriers to Internal Rotation		10
Geometries	Cartesians		140
	Internal Coordinates	x	140	x
	Products of moments of inertia	x	161	x
	Rotational Constants	x	164	x
	Point Group		172
Vibrations	Vibrational Frequencies		149
	Vibrational Intensities		149
	Zero-point energies		149
	Vibrational scaling factors
	Anharmonic frequencies and constants		2
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		135
	Dipole		122
	Quadrupole		118
	Polarizability		121
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		3
	Conformations		1