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II.A.1. (XV.A.)

Listing of experimental data for SO2 (Sulfur dioxide)

Other names
Bisulfite; Fermenicide liquid; Fermenicide powder; Fermenticide liquid; Schwefeldioxyd; Siarki dwutlenek; Sulfur dioxide; Sulfur oxide; Sulfur oxide (SO2); Sulfurous acid anhydride; Sulfurous anhydride; Sulfurous oxide; Sulphur dioxide; UN 1079;
INChI SMILES IUPAC name
InChI=1/O2S/c1-3-2 O=S=O Sulfur dioxide
State Conformation
1A1 C2V
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) enthalpy of formation -296.81 0.20 kJ mol-1 CODATA
Hfg(0K) enthalpy of formation -294.30 0.20 kJ mol-1 CODATA
Entropy (298.15K) entropy 248.22 0.05 J K-1 mol-1 CODATA
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.55 0.01 kJ mol-1 CODATA
Heat Capacity (298.15K) heat capacity 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) vibrations
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).
Rotational Constants (cm-1) rotational constants
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).

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

Geometric Data
picture of Sulfur dioxide

Point Group C2v

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 bond lengths
Distances in Å
  S1 O2 O3
S1   1.43211.4321
O2 1.4321   2.4742
O3 1.43212.4742  

Calculated geometries for SO2 (Sulfur dioxide).

Experimental Bond Angles (degrees) from cartesians bond angles
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. reference
12.349 0.001 12.500   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.107 0.008 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.630 NSRDS-NBS10  

Calculated electric dipole moments for SO2 (Sulfur dioxide).
Electric quadrupole moment quadrupole
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).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
3.219   1997Oln/Can:59

Calculated electric dipole polarizability for SO2 (Sulfur dioxide).

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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