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Experimental data for AlF (Aluminum monofluoride)

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Other names
Aluminum fluoride; Aluminum monofluoride; aluminum(I) fluoride;
INChI INChIKey SMILES IUPAC name
InChI=1S/Al.FH/h;1H/q+1;/p-1 APURLPHDHPNUFL-UHFFFAOYSA-M [Al]F aluminum(I) fluoride
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 -265.68 3.35 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -265.62 3.35 kJ mol-1 JANAF
Entropy (298.15K) entropy 215.16 0.04 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.89   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 31.80   J K-1 mol-1 webbook
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 793 802 1979HUB/HER      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
802.3245 4.849915 0.0195738 0.5524802 4.984261E-03 400.1396 2007Iri:389

vibrational zero-point energy: 396.3 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for AlF (Aluminum monofluoride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/AlF.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.55248   1979HUB/HER

Calculated rotational constants for AlF (Aluminum monofluoride).
Product of moments of inertia moments of inertia
30.51266amu Å2   5.066826E-39gm cm2
Geometric Data
picture of Aluminum monofluoride

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
rAlF 1.654 0.000 1 2 NISTdiatomic re

Cartesians
Atom x (Å) y (Å) z (Å)
Al1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.6544

Atom - Atom Distances bond lengths
Distances in Å
  Al1 F2
Al1   1.6544
F2 1.6544  

Calculated geometries for AlF (Aluminum monofluoride).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Al1 F2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ+

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.730 0.010     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 1Σ+ C∞v True     1.530 1.530 NISTdiatomic MW +-0.1 D μ0 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 AlF (Aluminum monofluoride).
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 AlF (Aluminum monofluoride).

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 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
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.  
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) 10.18434/T4T59X
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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