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

All data (experiment and calculated) in the CCCBDB for OCS (Carbonyl sulfide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		260
	Energy 298.15K		230
	Atomization Enthalpy 298.15K	x	224	x
	Atomization Enthalpy 0K	x	233	x
	Entropy (298.15K)	x	212	x
	Entropy at any temperature		212
	Integrated Heat Capacity	x	212	x
	Heat Capacity (Cp)	x	212	x
	Nuclear Repulsion Energy		223
	HOMO-LUMO Energies		216
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	195
	Internal Coordinates	x	195	x
	Products of moments of inertia	x	203	x
	Rotational Constants	x	207	x
	Point Group		208
Vibrations	Vibrational Frequencies	x	206	x
	Vibrational Intensities	x	190	x
	Zero-point energies	x	206	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		160
	Dipole	x	152	x
	Quadrupole	x	147	x
	Polarizability		134
Other results	Spin		6
	Number of basis functions		33
	Diagnostics		5
	Conformations		1