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

Listing of experimental data for MgS (magnesium sulfide)

Other names
Magnesium sulfide; Magnesium sulfide (MgS);
INChI SMILES IUPAC name
InChI=1/Mg.S [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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 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: 264.4 cm-1
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
Calculated electric dipole moments for MgS (magnesium sulfide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for MgS (magnesium sulfide).

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  
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 10.1351/pac198961061027

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