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

All data (experiment and calculated) in the CCCBDB for C₆H₈ (1,3-Cyclohexadiene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		187
	Energy 298.15K		175
	Atomization Enthalpy 298.15K	x	171	x
	Atomization Enthalpy 0K	x	171	x
	Entropy (298.15K)	x	167	x
	Entropy at any temperature		167
	Integrated Heat Capacity	x	166	x
	Heat Capacity (Cp)	x	166	x
	Nuclear Repulsion Energy		182
	HOMO-LUMO Energies		174
	Barriers to Internal Rotation		0
Geometries	Cartesians		159
	Internal Coordinates	x	159	x
	Products of moments of inertia	x	173	x
	Rotational Constants	x	177	x
	Point Group		178
Vibrations	Vibrational Frequencies		176
	Vibrational Intensities		175
	Zero-point energies		176
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		148
	Dipole	x	150	x
	Quadrupole	x	165	x
	Polarizability		128
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		3
	Conformations		1