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

All data (experiment and calculated) in the CCCBDB for C₆H₈ (1,4-Cyclohexadiene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		204
	Energy 298.15K		191
	Atomization Enthalpy 298.15K	x	185	x
	Atomization Enthalpy 0K	x	186	x
	Entropy (298.15K)	x	182	x
	Entropy at any temperature		182
	Integrated Heat Capacity	x	181	x
	Heat Capacity (Cp)	x	181	x
	Nuclear Repulsion Energy		196
	HOMO-LUMO Energies		192
	Barriers to Internal Rotation		0
Geometries	Cartesians		176
	Internal Coordinates	x	0	x
	Products of moments of inertia		187
	Rotational Constants		193
	Point Group		193
Vibrations	Vibrational Frequencies	x	192	x
	Vibrational Intensities		191
	Zero-point energies		192
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		168
	Dipole		151
	Quadrupole		144
	Polarizability		130
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		5
	Conformations		1