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Experimental data for AlS (Aluminum sulfide)

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Other names
Aluminum sulfide;
INChI INChIKey SMILES IUPAC name
InChI=1S/Al.S SLWLWUJHXQUDJS-UHFFFAOYSA-N [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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 610 617 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: 305.2 cm-1 (from fundamental vibrations)
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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 2Σ C∞v True           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 AlS (Aluminum sulfide).
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 2Σ C∞v True       C∞v 1 1

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 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
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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