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

All data (experiment and calculated) in the CCCBDB for S₃ (Sulfur trimer)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		241
	Energy 298.15K		222
	Atomization Enthalpy 298.15K	x	192	x
	Atomization Enthalpy 0K	x	194	x
	Entropy (298.15K)	x	218	x
	Entropy at any temperature		218
	Integrated Heat Capacity	x	218	x
	Heat Capacity (Cp)	x	218	x
	Nuclear Repulsion Energy		234
	HOMO-LUMO Energies		234
	Barriers to Internal Rotation		0
Geometries	Cartesians		234
	Internal Coordinates		234
	Products of moments of inertia		229
	Rotational Constants		234
	Point Group		235
Vibrations	Vibrational Frequencies	x	234	x
	Vibrational Intensities		209
	Zero-point energies	x	234	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		127
	Dipole		127
	Quadrupole		127
	Polarizability		128
Other results	Spin		1
	Number of basis functions		33
	Diagnostics		1
	Conformations		1