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

All data (experiment and calculated) in the CCCBDB for S₂ (Sulfur diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		563
	Energy 298.15K		302
	Atomization Enthalpy 298.15K	x	277	x
	Atomization Enthalpy 0K	x	459	x
	Entropy (298.15K)	x	278	x
	Entropy at any temperature		278
	Integrated Heat Capacity	x	278	x
	Heat Capacity (Cp)	x	278	x
	Nuclear Repulsion Energy		525
	HOMO-LUMO Energies		504
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	495
	Internal Coordinates	x	495	x
	Products of moments of inertia	x	481	x
	Rotational Constants	x	492	x
	Point Group		508
Vibrations	Vibrational Frequencies	x	491	x
	Vibrational Intensities		447
	Zero-point energies	x	491	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	231
Electrostatics	Atom charges		329
	Dipole	x	320	x
	Quadrupole		318
	Polarizability		287
Other results	Spin		230
	Number of basis functions		38
	Diagnostics		6
	Conformations		1