Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-296.81	0.20	kJ mol-1	CODATA
Hfg(0K)	-294.30	0.20	kJ mol-1	CODATA
Entropy (298.15K)	248.22	0.05	J K-1 mol-1	CODATA
Integrated Heat Capacity (0 to 298.15K)	10.55	0.01	kJ mol-1	CODATA
Heat Capacity (298.15K)	39.84		J K-1 mol-1	Gurvich

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment
1	A1	1151	1982vibint	25.0		1982vibint
2	A1	518	1982vibint	25.2		1982vibint
3	B2	1362	1982vibint	189.0		1982vibint

vibrational zero-point energy: 1515.4 cm^-1
Calculated vibrational frequencies for SO₂^- (Sulfur dioxide anion).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment
2.02736	0.34417	0.29354	1966Herzberg

Calculated rotational constants for SO₂^- (Sulfur dioxide anion).

Product of moments of inertia
23389.76	amu3Å6		1.07101063996828E-115	gm3 cm6

Geometric Data

Point Group C_2v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
			Atom 1	Atom 2	Atom 3	Atom 4
rSO	1.432		1	2			1966Herzberg
aOSO	119.5		2	1	3		1966Herzberg

Cartesians

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.0000	0.0000
O2	0.0000	1.2371	0.7215
O3	0.0000	-1.2371	0.7215

Atom - Atom Distances
Distances in Å

	S1	O2	O3
S1		1.4321	1.4321
O2	1.4321		2.4742
O3	1.4321	2.4742

Calculated geometries for SO₂^- (Sulfur dioxide anion).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	O3	119.500

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
O=S	2

Connectivity

Atom 1	Atom 2
S1	O2
S1	O3

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	1		1A1
25766.9	3	1966Herzberg

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
12.349	0.001	12.500		1.107	0.008	webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment

Dipole (Debye)	Reference	comment
1.630	NSRDS-NBS10

Calculated electric dipole moments for SO₂^- (Sulfur dioxide anion).
Electric quadrupole moment

Quadrupole (D Å)			Reference	comment
xx	yy	zz
3.860	-4.910	1.020	1984Gra/Gub	Qxx=3.86+-0.06, -4.91+-0.10, 1.02+-0.03

Calculated electric quadrupole moments for SO₂^- (Sulfur dioxide anion).
Electric dipole polarizability (ų)

alpha	unc.	Reference
3.219		1997Oln/Can:59

Calculated electric dipole polarizability for SO₂^- (Sulfur dioxide anion).

References
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squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1982vibint	"Vibrational Intensities in Infrared and Raman Spectroscopy" WB Person, G Zerbi, ed. Elsevier, Amsterdam, 1982
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
CODATA	Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989	10.1351/pac198961061027
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

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