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

All data (experiment and calculated) in the CCCBDB for SO₂ (Sulfur dioxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		305
	Energy 298.15K		253
	Atomization Enthalpy 298.15K	x	247	x
	Atomization Enthalpy 0K	x	253	x
	Entropy (298.15K)	x	236	x
	Entropy at any temperature		236
	Integrated Heat Capacity	x	236	x
	Heat Capacity (Cp)	x	236	x
	Nuclear Repulsion Energy		268
	HOMO-LUMO Energies		241
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	240
	Internal Coordinates	x	240	x
	Products of moments of inertia	x	244	x
	Rotational Constants	x	248	x
	Point Group		253
Vibrations	Vibrational Frequencies	x	247	x
	Vibrational Intensities	x	221	x
	Zero-point energies	x	247	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		173
	Dipole	x	165	x
	Quadrupole	x	160	x
	Polarizability	x	147	x
Other results	Spin		12
	Number of basis functions		37
	Diagnostics		6
	Conformations		1