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

Listing of experimental data for S2 (Sulfur diatomic)

Other names
Sulfur; disulfur;
INChI SMILES IUPAC name
InChI=1/S2/c1-2 S=S disulfur
State Conformation
3Σg D*H
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 128.60 0.30 kJ mol-1 CODATA
Hfg(0K) enthalpy of formation 128.29 0.30 kJ mol-1 CODATA
Entropy (298.15K) entropy 228.17 0.01 J K-1 mol-1 CODATA
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.13 0.00 kJ mol-1 CODATA
Heat Capacity (298.15K) heat capacity 32.51   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 Σg 726 1979HUB/HER      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
725.7102 2.8582 0.2953952 1.59754E-03 362.189 2007Iri:389

vibrational zero-point energy: 362.8 cm-1
Calculated vibrational frequencies for S2 (Sulfur diatomic).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/S2.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.29547   1979HUB/HER

Calculated rotational constants for S2 (Sulfur diatomic).

Product of moments of inertia moments of inertia
57.05361amu Å2   9.474123E-39gm cm2

Geometric Data
picture of Sulfur diatomic

Point Group D∞h

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
rSS 1.889   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.0000
S2 0.0000 0.0000 1.8892

Atom - Atom Distances bond lengths
Distances in Å
  S1 S2
S1   1.8892
S2 1.8892  

Calculated geometries for S2 (Sulfur diatomic).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
S=S 1

Connectivity
Atom 1 Atom 2
S1 S2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 3 1979HUB/HER 3Σg

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.356 0.002 9.550   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.670 0.015 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D∞h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for S2 (Sulfur diatomic).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
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
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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