National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental data for DS (Mercapto-d)

Other names
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 138.49 5.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 137.89 5.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 201.48   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.29   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 32.52   J K-1 mol-1 JANAF
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 Σ 1886 1979HUB/HER      

vibrational zero-point energy: 942.8 cm-1
Calculated vibrational frequencies for DS (Mercapto-d).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  4.90030   1979HUB/HER

Calculated rotational constants for DS (Mercapto-d).

Product of moments of inertia moments of inertia
3.440122amu Å2   5.712547E-40gm cm2
Geometric Data
picture of Mercapto-d

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
rSD 1.341   1 2 1979HUB/HER re


Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.3406

Atom - Atom Distances bond lengths
Distances in Å

  S1 H2
S1   1.3406
H2 1.3406  

Calculated geometries for DS (Mercapto-d).

Bond descriptions

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


Atom 1 Atom 2
S1 H2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Π
376.75 2 1979HUB/HER

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.422 0.001     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
0.757 NISTdiatomic  

Calculated electric dipole moments for DS (Mercapto-d).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for DS (Mercapto-d).

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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  
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.  
NISTdiatomic NIST Diatomic Spectral Database (  
webbook NIST Chemistry Webbook (  

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