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Experimental data for CS (carbon monosulfide)

22 02 02 11 45
Other names
Carbon sulfide;
INChI INChIKey SMILES IUPAC name
InChI=1S/CS/c1-2 DXHPZXWIPWDXHJ-UHFFFAOYSA-N [C]=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 276.50 2.00 kJ mol-1 1979Ela/Ber:5151
Hfg(0K) enthalpy of formation 273.21 2.00 kJ mol-1 1979Ela/Ber:5151
Entropy (298.15K) entropy 210.55 0.04 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.71   kJ mol-1 1979Ela/Ber:5151
Heat Capacity (298.15K) heat capacity 29.80   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 1272 1285 2007Iri:389      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1285.155 6.502605 0.0038873 0.8200436 5.918345E-03 641.033 2007Iri:389

vibrational zero-point energy: 636.1 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CS (carbon monosulfide).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/CS.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.82005   1979HUB/HER

Calculated rotational constants for CS (carbon monosulfide).
Product of moments of inertia moments of inertia
20.55693amu Å2   3.413611E-39gm cm2
Geometric Data
picture of carbon monosulfide

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
rCS 1.535   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
S2 0.0000 0.0000 1.5349

Atom - Atom Distances bond lengths
Distances in Å
  C1 S2
C1   1.5349
S2 1.5349  

Calculated geometries for CS (carbon monosulfide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 S2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.330 0.010     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.205 0.021 webbook

Proton Affinity (kJ mol-1)
Proton Affinity unc. Product reference comment
791.5   HCS+ 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 1Σ C∞v True       1.958 1974Hel/Hel(II/6) MW μ0 ±0.005 D 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 CS (carbon monosulfide).
Vibration specific dipole moments
Vibrational Quantum numbers Dip x Dip y Dip z Dip total Squib Comment
0       1.958 1974Hel/Hel(II/6) ± 0.005 D
1       1.936 1974Hel/Hel(II/6) ± 0.01 D

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 -0.050 -0.050 0.100   0.096064248+3.026023805 C∞v 1 1

Calculated electric quadrupole moments for CS (carbon monosulfide).

References
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squib reference DOI
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974. 10.1007/b19951 
1979Ela/Ber:5151 JHD Eland, J Berkowitz, "Dissociative photoionziation of carbon disulphide and carbonyl sulphide", J. Chem. Phys. 70(11), 5151, 1979 10.1063/1.437355
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
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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