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Experimental data for HS (Mercapto radical)

22 02 02 11 45
Other names
Mercapto; Mercapto radical; Sulfanyl; λ1-Sulfane;
INChI INChIKey SMILES IUPAC name
InChI=1S/HS/h1H PXQLVRUNWNTZOS-UHFFFAOYSA-N [SH] Sulfanyl
State Conformation
2Π 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 140.42 3.50 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 139.97 3.50 kJ mol-1 Gurvich
Entropy (298.15K) entropy 195.55   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.10   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 32.48   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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 2599 2696 1995Ram/Ber:34      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2696.248 48.742 0.1124 9.600247 0.2799 1337.188 2007Iri:389

vibrational zero-point energy: 1299.6 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HS (Mercapto radical).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/SH.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  9.60025   1995Ram/Ber:34 Be

Calculated rotational constants for HS (Mercapto radical).
Product of moments of inertia moments of inertia
1.755958amu Å2   2.915878E-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 1.341   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.3409

Atom - Atom Distances bond lengths
Distances in Å
  S1 H2
S1   1.3409
H2 1.3409  

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 2 1979HUB/HER 2Π
376.96 2 1979HUB/HER

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.422 0.001     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
2.314 0.003 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 2Π C∞v True       0.758 NISTdiatomic μ0 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 2Π C∞v True       C∞v 1 1

Calculated electric quadrupole moments for HS (Mercapto radical).

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 10.1007/978-1-4757-0961-2
1995Ram/Ber:34 RS Ram, PF Bernath, R Engleman Jr, JW Brault "Fourier Transform Infrared Emission Spectroscopy of SH" J. Mol. Spec. 172, 34-42 (1995) 10.1006/jmsp.1995.1153
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) 10.18434/T4T59X
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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