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

All data (experiment and calculated) in the CCCBDB for CH₃SH (Methanethiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		254
	Energy 298.15K		237
	Atomization Enthalpy 298.15K	x	232	x
	Atomization Enthalpy 0K	x	237	x
	Entropy (298.15K)	x	222	x
	Entropy at any temperature		222
	Integrated Heat Capacity	x	221	x
	Heat Capacity (Cp)	x	221	x
	Nuclear Repulsion Energy		217
	HOMO-LUMO Energies		207
	Barriers to Internal Rotation		14
Geometries	Cartesians	x	188
	Internal Coordinates	x	188	x
	Products of moments of inertia	x	196	x
	Rotational Constants	x	200	x
	Point Group		201
Vibrations	Vibrational Frequencies	x	198	x
	Vibrational Intensities		188
	Zero-point energies		198
	Vibrational scaling factors
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		162
	Dipole	x	154	x
	Quadrupole		149
	Polarizability		140
Other results	Spin		0
	Number of basis functions		30
	Diagnostics		6
	Conformations		1