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

All data (experiment and calculated) in the CCCBDB for C₄H₄S (Thiophene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		193
	Energy 298.15K		176
	Atomization Enthalpy 298.15K	x	171	x
	Atomization Enthalpy 0K	x	179	x
	Entropy (298.15K)	x	176	x
	Entropy at any temperature		176
	Integrated Heat Capacity	x	175	x
	Heat Capacity (Cp)	x	175	x
	Nuclear Repulsion Energy		177
	HOMO-LUMO Energies		168
	Barriers to Internal Rotation		0
Geometries	Cartesians		159
	Internal Coordinates	x	159	x
	Products of moments of inertia	x	169	x
	Rotational Constants	x	173	x
	Point Group		173
Vibrations	Vibrational Frequencies	x	173	x
	Vibrational Intensities		172
	Zero-point energies	x	173	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		144
	Dipole	x	146	x
	Quadrupole	x	90	x
	Polarizability		127
Other results	Spin		0
	Number of basis functions		25
	Diagnostics		4
	Conformations		1