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

Listing of experimental data for MgO (magnesium oxide)

Other names
Akro-mag; Animag; Calcined brucite; Calcined magnesia; Calcined magnesite; Granmag; Magcal; Magchem 100; Maglite; Magnesia; Magnesia usta; Magnesium Oxide; Magnesium oxide (MgO); Magnezu tlenek; Magox; Magox 85; Magox 90; Magox 95; Magox 98; Magox op; Marmag; Oxymag; Periclase; Seawater magnesia;
INChI SMILES IUPAC name
InChI=1/Mg.O [Mg]=O Magnesium Oxide
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 151.40 21.00 kJ mol-1 1989OPE/TEW9152 entropy and HH from Gurvich
Hfg(0K) enthalpy of formation 151.00 21.00 kJ mol-1 1989OPE/TEW9152 entropy and HH from Gurvich
Entropy (298.15K) entropy 213.32   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.91   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 32.17   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 785 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
785.2183 5.1327 0.01649 0.5748414 0.0053223 391.4329 2007Iri:389

vibrational zero-point energy: 392.6 cm-1
Calculated vibrational frequencies for MgO (magnesium oxide).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/MgO.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.57484   2007Iri:389

Calculated rotational constants for MgO (magnesium oxide).

Product of moments of inertia moments of inertia
29.32571amu Å2   4.869724E-39gm cm2

Geometric Data
picture of magnesium oxide

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
rMgO 1.749   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Mg1 0.0000 0.0000 0.0000
O2 0.0000 0.0000 1.7490

Atom - Atom Distances bond lengths
Distances in Å
  Mg1 O2
Mg1   1.7490
O2 1.7490  

Calculated geometries for MgO (magnesium oxide).

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

Connectivity
Atom 1 Atom 2
Mg1 O2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ
2623 6 1977IKE/WONG452
3563 2 1977IKE/WONG452

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.760 0.220     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for MgO (magnesium oxide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for MgO (magnesium oxide).

References
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squib reference DOI
1977IKE/WONG452 Tatsuya Ikeda, Ning Bew Wong, David O. Harris, Robert W. Field, J. Mol. Spec. 68, 452, (1977) 10.1016/0022-2852(77)90247-8
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
1989OPE/TEW9152 Operti, L; Tews, EC; MacMahon, TJ; Freiser, BS, Thermochemical properties of Gas-Phase MgOH and MgO determined by FTMS. JACS 111, 9152, 1989 10.1021/ja00208a002
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
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.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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