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

All data (experiment and calculated) in the CCCBDB for CH₃S (thiomethoxy)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K	x
	Energy 0K		234
	Energy 298.15K		197
	Atomization Enthalpy 298.15K		194
	Atomization Enthalpy 0K	x	219	x
	Entropy (298.15K)		184
	Entropy at any temperature		184
	Integrated Heat Capacity		184
	Heat Capacity (Cp)		184
	Nuclear Repulsion Energy		200
	HOMO-LUMO Energies		73
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	156
	Internal Coordinates	x	156	x
	Products of moments of inertia		167
	Rotational Constants	x	171	x
	Point Group		183
Vibrations	Vibrational Frequencies	x	159	x
	Vibrational Intensities		157
	Zero-point energies	x	159	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		156
	Dipole		137
	Quadrupole		140
	Polarizability		119
Other results	Spin		144
	Number of basis functions		27
	Diagnostics		6
	Conformations		1