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 MgS (magnesium sulfide)

22 02 02 11 45
Other names
Magnesium sulfide; Magnesium sulfide (MgS);
INChI INChIKey SMILES IUPAC name
InChI=1S/Mg.S SMDQFHZIWNYSMR-UHFFFAOYSA-N [Mg]=S Magnesium sulfide
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 120.66 30.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 120.84 30.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 225.45   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.23   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 34.24   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 523 529 1979HUB/HER      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
528.74 2.704 0.26797 0.00176 263.6869 2007Iri:389

vibrational zero-point energy: 261.7 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for MgS (magnesium sulfide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.26797   1979HUB/HER

Calculated rotational constants for MgS (magnesium sulfide).
Product of moments of inertia moments of inertia
62.90865amu Å2   1.044639E-38gm cm2
Geometric Data
picture of magnesium sulfide

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
rMgS 2.143   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Mg1 0.0000 0.0000 0.0000
S2 0.0000 0.0000 2.1425

Atom - Atom Distances bond lengths
Distances in Å
  Mg1 S2
Mg1   2.1425
S2 2.1425  

Calculated geometries for MgS (magnesium sulfide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Mg1 S2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ
23052.59 1 Gurvich
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 MgS (magnesium sulfide).
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 MgS (magnesium sulfide).

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 cccbdb@nist.gov.
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
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  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext