return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for H2S+ (Hydrogen sulfide cation)

22 02 02 11 45
Other names
Acide sulfhydrique; Dihydrogen monosulfide; Dihydrogen sulfide; Hepatic gas; Hydrogen sulfide; Hydrogen sulfide (H2S); Hydrogen sulfuric acid; Hydrogene sulfure; Hydrogen-sulphide-; Hydrosulfuric acid; Idrogeno solforato; Schwefelwasserstoff; Siarkowodor; Stink damp; Sulfur hydride; Sulfureted hydrogen; Sulfuretted hydrogen; Zwavelwaterstof; Sulfane;
INChI INChIKey SMILES IUPAC name
InChI=1S/H2S/h1H2 RWSOTUBLDIXVET-UHFFFAOYSA-N S Hydrogen sulfide
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 -20.60 0.50 kJ mol-1 CODATA
Hfg(0K) enthalpy of formation -17.68 0.50 kJ mol-1 CODATA
Entropy (298.15K) entropy 205.81 0.05 J K-1 mol-1 CODATA
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.96 0.01 kJ mol-1 CODATA
Heat Capacity (298.15K) heat capacity 34.25   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 A1 2615 2722 Shim       H2S s-stretch
2 A1 1183 1215 Shim       bend
3 B2 2626 2733 Shim       H2S a-stretch

vibrational zero-point energy: 3212.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for H2S+ (Hydrogen sulfide cation).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
10.34657 9.03572 4.72680 1975Coo/DeL:237

Calculated rotational constants for H2S+ (Hydrogen sulfide cation).
Product of moments of inertia moments of inertia
10.84085amu3Å6   4.96399611408005E-119gm3 cm6
Geometric Data
picture of Hydrogen sulfide cation

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
rSH 1.336   1 2 1975Coo/DeL:237
aHSH 92.11 2 1 3 1975Coo/DeL:237

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.1030
H2 0.0000 0.9616 -0.8239
H3 0.0000 -0.9616 -0.8239

Atom - Atom Distances bond lengths
Distances in Å
  S1 H2 H3
S1   1.33561.3356
H2 1.3356   1.9233
H3 1.33561.9233  

Calculated geometries for H2S+ (Hydrogen sulfide cation).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
H2 S1 H3 92.110

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-S 2

Connectivity
Atom 1 Atom 2
S1 H2
S1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
37000 1  

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.457 0.012 10.500   webbook

Proton Affinity (kJ mol-1)
Proton Affinity unc. Product reference comment
705.0   H3S+ 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 1A1 C2v True       0.977 1984Vis/Dyk:231-239 MB μ0 C2v 1 2
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 H2S+ (Hydrogen sulfide cation).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for H2S+ (Hydrogen sulfide cation).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
3.631   1997Oln/Can:59

Calculated electric dipole polarizability for H2S+ (Hydrogen sulfide cation).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
1975Coo/DeL:237 RL Cook, FC De Lucia, P Helminger "Molecular Force Field and Structure of Hydrogen Sulfide: Recent Microwave Results" Journal of Molecular Structure 28 (1975) 237-246 10.1016/0022-2860(75)80094-9
1984Vis/Dyk:231-239 R Viswanathan, TR Dyke "Electric Dipole Moments and Nuclear Hyperfine Interactions for H2S, HDS, and D2S" J Mol. Spec. 103, 231-239 (1984) 10.1016/0022-2852(84)90050-x
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 10.1002/bbpc.19900940121
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at [email protected]


Browse
PreviousNext