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Experimental data for PS (phosphorus sulfide)

22 02 02 11 45
Other names
Phosphorus sulfide;
INChI INChIKey SMILES IUPAC name
InChI=1S/PS/c1-2 VKCLPVFDVVKEKU-UHFFFAOYSA-N [P]=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 150.44 12.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 150.60 12.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 234.07   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.62   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 35.24   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   739 1979HUB/HER      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
0.2967318 1999Kle/Kli:137-145

vibrational zero-point energy:   cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for PS (phosphorus sulfide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.29673   1999Kle/Kli:137-145

Calculated rotational constants for PS (phosphorus sulfide).
Product of moments of inertia moments of inertia
56.811amu Å2   9.433836E-39gm cm2
Geometric Data
picture of phosphorus 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
rPS 1.900   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.0000
P2 0.0000 0.0000 1.9000

Atom - Atom Distances bond lengths
Distances in Å
  S1 P2
S1   1.9000
P2 1.9000  

Calculated geometries for PS (phosphorus sulfide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
S1 P2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1999Kle/Kli:137-145 2Σ
321.93 2 1999Kle/Kli:137-145

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.000       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 PS (phosphorus 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 PS (phosphorus 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
1999Kle/Kli:137-145 H Klein, E Klisch, G Winnewisser "Rotational Spectra of the Phosphorus Monosulfide up to 1THz" Z. Naturforsch. 54 a, 137-145 (1999) 10.1515/zna-1999-0208
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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