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 D2S (Hydrogen sulfide-d2)

22 02 02 11 45
Other names
Hydrogen sulfide-D2;
INChI INChIKey SMILES IUPAC name
InChI=1S/H2S/h1H2/i/hD2 RWSOTUBLDIXVET-ZSJDYOACSA-N S([2H])[2H]
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 -23.89 0.80 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -21.00 0.80 kJ mol-1 JANAF
Entropy (298.15K) entropy 215.28   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.09   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 35.77   J K-1 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 A1 1896   Shim      
2 A1 855   Shim      
3 B2 1999   Shim      

vibrational zero-point energy: 2375.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for D2S (Hydrogen sulfide-d2).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
5.48950 4.51580 2.44316 1975Coo/DeL:237

Calculated rotational constants for D2S (Hydrogen sulfide-d2).
Product of moments of inertia moments of inertia
79.09884amu3Å6   3.62191368125885E-118gm3 cm6
Geometric Data
picture of Hydrogen sulfide-d2

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
rDS 1.336   1 2 1975Coo/DeL:237
aDSD 92.06 2 1 3 1975Coo/DeL:237

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.1031
H2 0.0000 0.9617 -0.8246
H3 0.0000 -0.9617 -0.8246

Atom - Atom Distances bond lengths
Distances in Å
  S1 H2 H3
S1   1.33621.3362
H2 1.3362   1.9233
H3 1.33621.9233  

Calculated geometries for D2S (Hydrogen sulfide-d2).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
H2 S1 H3 92.060

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
D-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

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.200 0.200     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           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 D2S (Hydrogen sulfide-d2).
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 D2S (Hydrogen sulfide-d2).

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
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
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