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

All data (experiment and calculated) in the CCCBDB for SH (Mercapto radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		282
	Energy 298.15K		265
	Atomization Enthalpy 298.15K	x	257	x
	Atomization Enthalpy 0K	x	260	x
	Entropy (298.15K)	x	241	x
	Entropy at any temperature		241
	Integrated Heat Capacity	x	241	x
	Heat Capacity (Cp)	x	241	x
	Nuclear Repulsion Energy		241
	HOMO-LUMO Energies		239
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	221
	Internal Coordinates	x	221	x
	Products of moments of inertia	x	225	x
	Rotational Constants	x	229	x
	Point Group		231
Vibrations	Vibrational Frequencies	x	229	x
	Vibrational Intensities		198
	Zero-point energies	x	229	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole	x	141	x
	Quadrupole		145
	Polarizability		122
Other results	Spin		161
	Number of basis functions		32
	Diagnostics		6
	Conformations		1