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

All data (experiment and calculated) in the CCCBDB for C₂H₄S (Thiirane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		241
	Energy 298.15K		223
	Atomization Enthalpy 298.15K	x	217	x
	Atomization Enthalpy 0K	x	223	x
	Entropy (298.15K)	x	206	x
	Entropy at any temperature		206
	Integrated Heat Capacity	x	205	x
	Heat Capacity (Cp)	x	205	x
	Nuclear Repulsion Energy		205
	HOMO-LUMO Energies		198
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	179
	Internal Coordinates	x	179	x
	Products of moments of inertia	x	186	x
	Rotational Constants	x	190	x
	Point Group		191
Vibrations	Vibrational Frequencies	x	187	x
	Vibrational Intensities		181
	Zero-point energies	x	187	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		159
	Dipole	x	151	x
	Quadrupole	x	145	x
	Polarizability		132
Other results	Spin		0
	Number of basis functions		28
	Diagnostics		5
	Conformations		1