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

All data (experiment and calculated) in the CCCBDB for C₃H₆S (Thietane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		220
	Energy 298.15K		204
	Atomization Enthalpy 298.15K	x	198	x
	Atomization Enthalpy 0K		203
	Entropy (298.15K)	x	189	x
	Entropy at any temperature		189
	Integrated Heat Capacity	x	188	x
	Heat Capacity (Cp)	x	188	x
	Nuclear Repulsion Energy		188
	HOMO-LUMO Energies		179
	Barriers to Internal Rotation		0
Geometries	Cartesians		169
	Internal Coordinates	x	169	x
	Products of moments of inertia	x	176	x
	Rotational Constants	x	180	x
	Point Group		180
Vibrations	Vibrational Frequencies	x	178	x
	Vibrational Intensities		176
	Zero-point energies		178
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		147
	Dipole	x	148	x
	Quadrupole	x	142	x
	Polarizability		128
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1