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

All data (experiment and calculated) in the CCCBDB for DS (Mercapto-d)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		292
	Energy 298.15K		209
	Atomization Enthalpy 298.15K	x	206	x
	Atomization Enthalpy 0K	x	211	x
	Entropy (298.15K)	x	194	x
	Entropy at any temperature		194
	Integrated Heat Capacity	x	194	x
	Heat Capacity (Cp)	x	194	x
	Nuclear Repulsion Energy		256
	HOMO-LUMO Energies		251
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	239
	Internal Coordinates	x	239	x
	Products of moments of inertia	x	234	x
	Rotational Constants	x	238	x
	Point Group		240
Vibrations	Vibrational Frequencies	x	239	x
	Vibrational Intensities		213
	Zero-point energies	x	239	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		174
	Dipole	x	156	x
	Quadrupole		98
	Polarizability		139
Other results	Spin		170
	Number of basis functions		28
	Diagnostics		6
	Conformations		1