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)	232.69	6.00	kJ mol-1	Gurvich
Hfg(0K)	232.56	6.00	kJ mol-1	Gurvich
Entropy (298.15K)	230.62	0.40	J K-1 mol-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	9.09		kJ mol-1	Gurvich
Heat Capacity (298.15K)	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)

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 monosulfide anion).

Rotational Constants (cm^-1)
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 monosulfide anion).

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

Geometric Data

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

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
Distances in Å

	Al1	S2
Al1		2.0290
S2	2.0290

Calculated geometries for AlS^- (aluminum monosulfide anion).

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.	Electron Affinity	E.A. unc.	reference
9.500	0.500			2.600	0.030	webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for AlS^- (aluminum monosulfide anion).
Electric quadrupole moment
Calculated electric quadrupole moments for AlS^- (aluminum monosulfide anion).

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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