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Experimental data for HS (Mercapto radical)

22 02 02 11 45
Other names
HS anion;
INChI INChIKey SMILES IUPAC name
InChI=1S/H2S/h1H2/p-1 RWSOTUBLDIXVET-UHFFFAOYSA-M [SH-]
State Conformation
1Σ C*V
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 1468.00 12.00 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   12.00 kJ mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 2541 2646 1998Civ/Wal:8369      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2645.634 52.155 9.562 0.29676 1998Civ/Wal:8369

vibrational zero-point energy: 1270.7 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HS (Mercapto radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  9.56200   1998Civ/Wal:8369

Calculated rotational constants for HS (Mercapto radical).
Product of moments of inertia moments of inertia
1.762982amu Å2   2.927551E-40gm cm2
Geometric Data
picture of Mercapto radical

Point Group C∞v


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
rSH 1.343   1 2 1998Civ/Wal:8369 derived from B

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.3432

Atom - Atom Distances bond lengths
Distances in Å
  S1 H2
S1   1.3432
H2 1.3432  

Calculated geometries for HS (Mercapto radical).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
S1 H2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ

Proton Affinity (kJ mol-1)
Proton Affinity unc. Product reference comment
1470.0 3.0 H2S webbook  
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1Σ C∞v True           C∞v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for HS (Mercapto radical).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for HS (Mercapto radical).

References
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squib reference DOI
1998Civ/Wal:8369 S Civis, A Walters, M Yu Tretyakov, S Bailleux, M Bogey "Submillimeter-wave spectral lines of negative ions (SH- and SD-) identified by their Doppler shift" J. Chem. Phys. 108(20) 8369, 1998 10.1063/1.476264
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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