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

All data (experiment and calculated) in the CCCBDB for C₆H₅F (Fluorobenzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		189
	Energy 298.15K		176
	Atomization Enthalpy 298.15K	x	165	x
	Atomization Enthalpy 0K		163
	Entropy (298.15K)	x	163	x
	Entropy at any temperature		163
	Integrated Heat Capacity	x	163	x
	Heat Capacity (Cp)	x	163	x
	Nuclear Repulsion Energy		184
	HOMO-LUMO Energies		65
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	172
	Internal Coordinates	x	172	x
	Products of moments of inertia	x	180	x
	Rotational Constants	x	185	x
	Point Group		185
Vibrations	Vibrational Frequencies	x	185	x
	Vibrational Intensities		182
	Zero-point energies	x	185	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		122
	Dipole	x	122	x
	Quadrupole	x	117	x
	Polarizability	x	153	x
Other results	Spin		0
	Number of basis functions		28
	Diagnostics		4
	Conformations		1