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

All data (experiment and calculated) in the CCCBDB for S₈ (Octasulfur)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		179
	Energy 298.15K		163
	Atomization Enthalpy 298.15K	x	155	x
	Atomization Enthalpy 0K	x	157	x
	Entropy (298.15K)	x	161	x
	Entropy at any temperature		161
	Integrated Heat Capacity	x	161	x
	Heat Capacity (Cp)	x	161	x
	Nuclear Repulsion Energy		176
	HOMO-LUMO Energies		168
	Barriers to Internal Rotation		0
Geometries	Cartesians		181
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	170	x
	Rotational Constants	x	176	x
	Point Group		178
Vibrations	Vibrational Frequencies	x	171	x
	Vibrational Intensities		169
	Zero-point energies	x	171	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		119
	Dipole		120
	Quadrupole		118
	Polarizability		119
Other results	Spin		0
	Number of basis functions		28
	Diagnostics		3
	Conformations		1