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Experimental data for ZnS (Zinc sulfide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/S.Zn WGPCGCOKHWGKJJ-UHFFFAOYSA-N [Zn][S]
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
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 455 459 2009Zac/Ziu:213       omega sub e

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
459 2.09 0.0038372 1.085484E-03 2009Zac/Ziu:213

vibrational zero-point energy: 227.4 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for ZnS (Zinc sulfide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.18887   2009Zac/Ziu:213 Be

Calculated rotational constants for ZnS (Zinc sulfide).
Product of moments of inertia moments of inertia
89.25624amu Å2   1.482158E-38gm cm2
Geometric Data
picture of Zinc 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
rSZn 2.046   1 2 2009Zac/Ziu:213

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for ZnS (Zinc sulfide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Zn1 S2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ+
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           C∞v 1 1
2 1 3Π 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 ZnS (Zinc 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 1Σ+ C∞v True       C∞v 1 1
2 1 3Π C∞v True       C∞v 1 1

Calculated electric quadrupole moments for ZnS (Zinc sulfide).

References
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squib reference DOI
2009Zac/Ziu:213 LN Zack, LM Ziurys "The pure rotational spectrum of ZnS (X 1SG+)" Journal of Molecular Spectroscopy 257 (2009) 213-216 10.1016/j.jms.2009.08.009

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