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

All data (experiment and calculated) in the CCCBDB for C₄H₆S (Thiophene, 2,3-dihydro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		183
	Energy 298.15K		169
	Atomization Enthalpy 298.15K	x	165	x
	Atomization Enthalpy 0K	x	170	x
	Entropy (298.15K)	x	168	x
	Entropy at any temperature		168
	Integrated Heat Capacity	x	167	x
	Heat Capacity (Cp)	x	167	x
	Nuclear Repulsion Energy		171
	HOMO-LUMO Energies		164
	Barriers to Internal Rotation		0
Geometries	Cartesians		155
	Internal Coordinates		155
	Products of moments of inertia	x	163	x
	Rotational Constants	x	167	x
	Point Group		167
Vibrations	Vibrational Frequencies	x	167	x
	Vibrational Intensities		166
	Zero-point energies		167
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		142
	Dipole		144
	Quadrupole		139
	Polarizability		125
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1