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Experimental data for GaF3 (Gallium trifluoride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/3FH.Ga/h3*1H;/q;;;+3/p-3 WXXZSFJVAMRMPV-UHFFFAOYSA-K F[Ga](F)F
State Conformation
1A1' D3H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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
2 A2" 202   1973Hsa/Hau:285      
3 E' 745   1973Hsa/Hau:285      
4 E' 192   1973Hsa/Hau:285      

Calculated vibrational frequencies for GaF3 (Gallium trifluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.19880 0.19880 0.09940   From rg of 1.725 A

Calculated rotational constants for GaF3 (Gallium trifluoride).
Product of moments of inertia moments of inertia
1219522amu3Å6   5.5841588084985E-114gm3 cm6
Geometric Data
picture of Gallium trifluoride

Point Group D3h


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
rFGa 1.725 0.004 1 2 1992Kuchitsu(II/21)

Cartesians
Atom x (Å) y (Å) z (Å)
Ga1 0.0000 0.0000 0.0000
F2 0.0000 1.7250 0.0000
F3 1.4939 -0.8625 0.0000
F4 -1.4939 -0.8625 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Ga1 F2 F3 F4
Ga1   1.72501.72501.7250
F2 1.7250   2.98782.9878
F3 1.72502.9878   2.9878
F4 1.72502.98782.9878  

Calculated geometries for GaF3 (Gallium trifluoride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 Ga1 F3 120.000 F2 Ga1 F4 120.000
F3 Ga1 F4 120.000

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Ga 3

Connectivity
Atom 1 Atom 2
Ga1 F2
Ga1 F3
Ga1 F4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1'
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 1A1' D3h True           D3h 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 GaF3 (Gallium trifluoride).
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 1A1' D3h True       D3h 0 1

Calculated electric quadrupole moments for GaF3 (Gallium trifluoride).

References
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squib reference DOI
1973Hsa/Hau:285 JW Hastie, RH Hauge, JL Margrave "Infrared Spectra of Matrix-Isolated Species in the Gallium-Fluorine System" J. Fluorine Chemistry 3 (1973/74) 285-291 10.1016/S0022-1139(00)82628-7
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.  

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