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

Listing of experimental data for PS (phosphorus sulfide)

Other names
Phosphorus sulfide;
INChI SMILES IUPAC name
InChI=1/PS/c1-2 [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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 739 1979HUB/HER      

vibrational zero-point energy: 369.5 cm-1
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
  0.29632   1979HUB/HER

Calculated rotational constants for PS (phosphorus sulfide).

Product of moments of inertia moments of inertia
56.88995amu Å2   9.446946E-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 1979HUB/HER 2Σ
320.8 2 1979HUB/HER

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
Calculated electric dipole moments for PS (phosphorus sulfide).
Electric quadrupole moment quadrupole
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  
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)  

Got a better number? Please email us at cccbdb@nist.gov


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