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

Listing of experimental data for ZnS (Zinc sulfide)

INChI SMILES IUPAC name
InChI=1S/S.Zn [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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 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: 229.5 cm-1
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
amu3Å6   0gm3 cm6

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
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for ZnS (Zinc sulfide).
Electric quadrupole moment quadrupole
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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