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Experimental data for MgF2 (Magnesium fluoride)

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INChI INChIKey SMILES IUPAC name
InChI=1S/2FH.Mg/h2*1H;/q;;+2/p-2 ORUIBWPALBXDOA-UHFFFAOYSA-L F[Mg]F
State Conformation
1Σg D*H
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 -735.50 2.30 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -734.29 2.30 kJ mol-1 Gurvich
Entropy (298.15K) entropy 247.55   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 12.62   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 52.29   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 Σg 540   Gurvich       MgF2 s-stretch
2 Σu 825           MgF2 a-stretch
3 Πu 165           bend

vibrational zero-point energy: 847.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for MgF2 (Magnesium fluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for MgF2 (Magnesium fluoride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Magnesium fluoride

Point Group D∞h


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
rFMg 1.770 0.010 1 2 Gurvich

Cartesians
Atom x (Å) y (Å) z (Å)
Mg1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 -1.7700
F3 0.0000 0.0000 1.7700

Atom - Atom Distances bond lengths
Distances in Å
  Mg1 F2 F3
Mg1   1.77001.7700
F2 1.7700   3.5400
F3 1.77003.5400  

Calculated geometries for MgF2 (Magnesium fluoride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
F2 Mg1 F3 180.000

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Mg 2

Connectivity
Atom 1 Atom 2
Mg1 F2
Mg1 F3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σg

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
13.600 0.300     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 1Σg D∞h True           D∞h 0 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 MgF2 (Magnesium fluoride).
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 1Σg D∞h True       D∞h 0 1

Calculated electric quadrupole moments for MgF2 (Magnesium fluoride).

References
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squib reference DOI
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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