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

Listing of experimental data for AlS (Aluminum sulfide)

Other names
Aluminum sulfide;
INChI SMILES IUPAC name
InChI=1/Al.S [Al]=S
State Conformation
2Σ 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 232.69 6.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 232.56 6.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 230.62 0.40 J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.09   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 33.40   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 617 1979HUB/HER      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
617.1169 3.331 -0.00924 0.2800368 1.78225E-03 307.6716 2007Iri:389

vibrational zero-point energy: 308.6 cm-1
Calculated vibrational frequencies for AlS (Aluminum sulfide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.27990   1979HUB/HER

Calculated rotational constants for AlS (Aluminum sulfide).

Product of moments of inertia moments of inertia
60.22733amu Å2   1.000114E-38gm cm2

Geometric Data
picture of Aluminum 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
rAlS 2.029   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Al1 0.0000 0.0000 0.0000
S2 0.0000 0.0000 2.0290

Atom - Atom Distances bond lengths
Distances in Å
  Al1 S2
Al1   2.0290
S2 2.0290  

Calculated geometries for AlS (Aluminum sulfide).

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

Connectivity
Atom 1 Atom 2
Al1 S2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Σ
4000 2 Gurvich

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.500 0.500     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
2.600 0.030 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for AlS (Aluminum sulfide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for AlS (Aluminum 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
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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