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

All data (experiment and calculated) in the CCCBDB for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		190
	Energy 298.15K		171
	Atomization Enthalpy 298.15K	x	162	x
	Atomization Enthalpy 0K	x	169	x
	Entropy (298.15K)	x	171	x
	Entropy at any temperature		171
	Integrated Heat Capacity	x	171	x
	Heat Capacity (Cp)	x	171	x
	Nuclear Repulsion Energy		182
	HOMO-LUMO Energies		178
	Barriers to Internal Rotation		0
Geometries	Cartesians		173
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	169	x
	Rotational Constants	x	175	x
	Point Group		184
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		136
	Dipole	x	138	x
	Quadrupole		135
	Polarizability		124
Other results	Spin		0
	Number of basis functions		22
	Diagnostics		3
	Conformations		1