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Experimental data for CaS (Calcium sulfide)

22 02 02 11 45
Other names
calcium sulphide;
INChI INChIKey SMILES IUPAC name
InChI=1S/Ca.S JGIATAMCQXIDNZ-UHFFFAOYSA-N [Ca]=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
Hfg(298.15K) enthalpy of formation 123.59   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 232.59   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 34.80   J K-1 mol-1 webbook
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 459 462 2002Mel/Cox:8271      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
462.273 1.7926 0.176683 0.0008393 2002Mel/Cox:8271

vibrational zero-point energy: 229.3 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CaS (Calcium sulfide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.17668   2002Mel/Cox:8271 Be

Calculated rotational constants for CaS (Calcium sulfide).
Product of moments of inertia moments of inertia
95.41173amu Å2   1.584374E-38gm cm2
Geometric Data
picture of Calcium 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
rSCa 2.318 0.000 1 2 2002Mel/Cox:8271

Cartesians
Atom x (Å) y (Å) z (Å)
Ca1 0.0000 0.0000 0.0000
S2 0.0000 0.0000 2.3177

Atom - Atom Distances bond lengths
Distances in Å
  Ca1 S2
Ca1   2.3177
S2 2.3177  

Calculated geometries for CaS (Calcium sulfide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Ca1 S2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 2002Mel/Cox:8271 1Σ
15194.428 1 2002Mel/Cox:8271 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 1Σ 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 CaS (Calcium 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 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for CaS (Calcium sulfide).

References
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squib reference DOI
2002Mel/Cox:8271 TC Melville, JA Coxon "High-resolution laser spectroscopy of CaS: Deperturbation analysis of the A(1)Sigma(+)-X-1 Sigma(+) transition" J. Phys. Chem. A 106(36) 8271-8275, 2002 10.1021/jp014299z
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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