Carbon disulfide

Formula: CS₂
Molecular weight: 76.141
IUPAC Standard InChI: InChI=1S/CS2/c2-1-3
IUPAC Standard InChIKey: QGJOPFRUJISHPQ-UHFFFAOYSA-N
CAS Registry Number: 75-15-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Carbon bisulfide; Carbon sulfide (CS2); Dithiocarbonic anhydride; CS2; Carbon sulfide; Carbon-disulphide-; Carbon bisulphide; Carbon sulphide; Kohlendisulfid; Koolstofdisulfide; NCI-C04591; Rcra waste number P022; Schwefelkohlenstoff; Solfuro di carbonio; Sulphocarbonic anhydride; UN 1131; Weeviltox; Wegla dwusiarczek; Alcohol of sulfur; Carbon bisulfuret; Methyl disulfide; Sulfocarbonic anhydride
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Gas phase ion energetics data

Go To: Top, References, Notes

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

View reactions leading to CS₂⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	10.073 ± 0.005	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	163.0	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	157.2	kcal/mol	N/A	Hunter and Lias, 1998	HL

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.5525 ± 0.0013	N/A	Cavanagh, Gibson, et al., 2012	poor Franck-Condon overlap makes previous LPES studies too bound; B
0.580 ± 0.050	LPES	Misaizu, Tsunoyama, et al., 2004	Vertical Detachment Energy: 1.27±0.10 eV; B
0.51 ± 0.10	IMRE	Chowdhury, Heinis, et al., 1986	ΔGea(423 K) = -12.7 kcal/mol; ΔSea (estimated) = +2.0 eu.; B
<0.799982	LPES	Scheidt and Weinkauf, 1997	B
0.000694	N/A	Compton, Dunning, et al., 1996	Quadrupole-bound state; B
0.60 ± 0.10	ECD	Chen and Wentworth, 1983	B
0.50 ± 0.20	Endo	Hughes, Lifschitz, et al., 1973	B
1.460 ± 0.020	LPES	Tsukuda, Hirose, et al., 1997	EA given is Vertical Detachment Energy. Poor Franck-Condon overlap; B
0.89 ± 0.20	LPES	Oakes and Ellison, 1986	The discrepancy with equilibrium has not been resolved. Poor Franck-Condon overlap.; B
1.00 ± 0.20	NBIE	Compton, Reinhardt, et al., 1975	B
0.94 ± 0.32	IMRB	Kraus, Muller-Duysing, et al., 1961	Between NH₂^-, C^-; B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
10.078	TE	Fischer, Lochschmidt, et al., 1993	LL
10.080 ± 0.002	PE	Wang, Reutt, et al., 1988	LL
10.077	PE	Reineck, Wannberg, et al., 1984	LBLHLM
10. ± 1.	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
10.06	PE	Kimura, Katsumata, et al., 1981	LLK
10.079 ± 0.003	PE	Potts and Fattahallah, 1980	LLK
10.0685 ± 0.0020	S	Ono, Linn, et al., 1980	LLK
10.05 ± 0.08	EI	Miletic, Eres, et al., 1980	LLK
10.06 ± 0.025	EI	Hubin-Franskin, Marmet, et al., 1980	LLK
10.074	PE	Hubin-Franskin, Delwiche, et al., 1980	LLK
10.125	PI	Trott, Blais, et al., 1979	LLK
10.076 ± 0.005	PI	Coppens, Reynaert, et al., 1979	LLK
10.077	PI	Frey, Gotchev, et al., 1978	LLK
10.074 ± 0.005	PI	Drowart, Smets, et al., 1978	LLK
10.1 ± 0.1	EI	Hildenbrand, 1975	LLK
10.06	PE	Natalis, 1973	LLK
10.06 ± 0.01	PE	Frost, Lee, et al., 1973	LLK
10.06	PE	Kroto and Suffolk, 1972	LLK
10.07 ± 0.10	EI	Hildenbrand, 1972	LLK
10.068 ± 0.005	PE	Brundle and Turner, 1969	RDSH
10.122 ± 0.005	PE	Brundle and Turner, 1969	RDSH
10.13	PI	Momigny and Delwiche, 1968	RDSH
10.075	PI	Momigny and Delwiche, 1968	RDSH
10.08 ± 0.01	PE	Eland and Danby, 1968	RDSH
10.14 ± 0.01	PE	Eland and Danby, 1968	RDSH
10.059 ± 0.008	PI	Dibeler and Walker, 1967	RDSH
10.112 ± 0.008	PI	Dibeler and Walker, 1967	RDSH
10.080	S	Tanaka, Jursa, et al., 1960	RDSH
10.134	S	Tanaka, Jursa, et al., 1960	RDSH
10.079	S	Price and Simpson, 1938	RDSH
10.133	S	Price and Simpson, 1938	RDSH
10.09	PE	Schweig and Thiel, 1974	Vertical value; LLK
10.10	PE	Potts and Williams, 1974	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C⁺	10. ± 1.	?	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
C⁺	20.0 ± 0.1	S₂	EI	Ferreira and Fronteira_e_Silva, 1970	RDSH
C⁺	19.9 ± 0.6	S₂	EI	Cuthbert, Farren, et al., 1968	RDSH
C⁺	24.0 ± 0.5	2S	EI	Cuthbert, Farren, et al., 1968	RDSH
CS⁺	16. ± 1.	S	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
CS⁺	14.10 ± 0.08	S	EI	Miletic, Eres, et al., 1980	LLK
CS⁺	15.75 ± 0.02	S	PI	Coppens, Reynaert, et al., 1979	LLK
CS⁺	15.94 ± 0.07	S	EI	Hubin-Franskin, Huard, et al., 1978	LLK
CS⁺	13.9 ± 0.1	S(^-)	EI	Hubin-Franskin, Huard, et al., 1978	LLK
CS⁺	15.75 ± 0.02	S	PI	Drowart, Smets, et al., 1978	LLK
CS⁺	13.64 ± 0.02	S(^-)	PI	Drowart, Smets, et al., 1978	LLK
CS⁺	14.5	S(^-)	EI	Hubin-Franskin, Locht, et al., 1976	LLK
CS⁺	14.7	S	EI	Hubin-Franskin, Locht, et al., 1976	LLK
CS⁺	16. ± 1.	S	EI	Momigny, Mathieu, et al., 1973	LLK
CS⁺	16.15 ± 0.10	S	EI	Momigny and Delwiche, 1968	RDSH
CS⁺	9.6 ± 0.6	S	EI	Cuthbert, Farren, et al., 1968	RDSH
CS⁺	16.16 ± 0.01	S	PI	Dibeler and Walker, 1967	RDSH
S⁺	15. ± 1.	CS	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
S⁺	13.40 ± 0.08	CS	EI	Miletic, Eres, et al., 1980	LLK
S⁺	14.80 ± 0.02	CS	PI	Coppens, Reynaert, et al., 1979	LLK
S⁺	14.88 ± 0.05	CS	EI	Hubin-Franskin, Huard, et al., 1978	LLK
S⁺	14.80 ± 0.02	CS	PI	Drowart, Smets, et al., 1978	LLK
S⁺	13.35	CS	EI	Hubin-Franskin, Locht, et al., 1976	LLK
S⁺	15. ± 1.	CS	EI	Momigny, Mathieu, et al., 1973	LLK
S⁺	17. ± 1.	CS	EI	Momigny, Mathieu, et al., 1973	LLK
S⁺	14.8	CS	PI	Dibeler and Walker, 1967	RDSH
S₂⁺	17. ± 1.	C	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
S₂⁺	16.82 ± 0.02	C	PI	Coppens, Reynaert, et al., 1979	LLK
S₂⁺	16.88 ± 0.02	C	PI	Drowart, Smets, et al., 1978	LLK
S₂⁺	14.9 ± 0.3	C	EI	Ferreira and Fronteira_e_Silva, 1970	RDSH
S₂⁺	18.2 ± 0.9	C	EI	Cuthbert, Farren, et al., 1968	RDSH
S₂⁺	9.6 ± 0.6	C	EI	Cuthbert, Farren, et al., 1968	RDSH

References

Go To: Top, Gas phase ion energetics data, Notes

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Cavanagh, Gibson, et al., 2012
Cavanagh, S.J.; Gibson, S.T.; Lewis, B.R., High-resolution photoelectron spectroscopy of linear - bent polyatomic photodetachment transitions: The electron affinity of CS2, J. Chem. Phys., 2012, 137, 14, 144304, https://doi.org/10.1063/1.4757726 . [all data]

Misaizu, Tsunoyama, et al., 2004
Misaizu, F.; Tsunoyama, H.; Yasumura, Y.; Ohshimo, K.; Ohno, K., Photoelectron spectroscopy and density functional theory calculation of Na-n(CS2)(-) cluster negative ions for n=1 and 2, Chem. Phys. Lett., 2004, 389, 4-6, 241-246, https://doi.org/10.1016/j.cplett.2004.03.098 . [all data]

Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P., Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A^- + B = A + B^-, J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037 . [all data]

Scheidt and Weinkauf, 1997
Scheidt, J.; Weinkauf, R., Photodetachment photoelectron spectroscopy of Perylene and CS2: Two Extreme Cases., Chem. Phys. Lett., 1997, 274, 1-3, 18, https://doi.org/10.1016/S0009-2614(97)00648-9 . [all data]

Compton, Dunning, et al., 1996
Compton, R.N.; Dunning, F.B.; Nordlander, P., On the binding of Electrons to CS2: Possible Role of Quadrupole-Bound States, Chem. Phys. Lett., 1996, 253, 1-2, 8, https://doi.org/10.1016/0009-2614(96)00243-6 . [all data]

Chen and Wentworth, 1983
Chen, E.C.M.; Wentworth, W.E., Determination of molecular electron affinities using the electron capture detector in the pulse sampling mode at steady state, J. Phys. Chem., 1983, 87, 45. [all data]

Hughes, Lifschitz, et al., 1973
Hughes, B.M.; Lifschitz, C.; Tiernan, T.O., Electron affinities from endothermic negative-ion charge-transfer reactions. III. NO, NO₂, S₂, CS₂, Cl₂, Br₂, I₂, and C₂H, J. Chem. Phys., 1973, 59, 3162. [all data]

Tsukuda, Hirose, et al., 1997
Tsukuda, T.; Hirose, T.; Nagata, T., Negative-ion photoelectron spectroscopy of (CS2)(n)(-): coexistence of electronic isomers, Chem. Phys. Lett., 1997, 279, 3-4, 179-184, https://doi.org/10.1016/S0009-2614(97)01021-X . [all data]

Oakes and Ellison, 1986
Oakes, J.M.; Ellison, G.B., Photoelectron spectroscopy of radical anions, Tetrahedron, 1986, 42, 6263. [all data]

Compton, Reinhardt, et al., 1975
Compton, R.N.; Reinhardt, P.W.; Cooper, C.D., Collisional ionization of Na, K, and Cs by CO₂, COS, and CS₂: Molecular electron affinities, J. Chem. Phys., 1975, 63, 3821. [all data]

Kraus, Muller-Duysing, et al., 1961
Kraus, K.; Muller-Duysing, W.; Neuert, H., Uber Stosse Langsamer Negativer Ionen mit Ladungsubertragung, Z. Naturfor., 1961, 16A, 1385. [all data]

Fischer, Lochschmidt, et al., 1993
Fischer, I.; Lochschmidt, A.; Strobel, A.; Niedner-Schatteburg, G.; Muller-Dethlefs, K.; Bondybey, V.E., The non-resonant two-photon zero kinetic energy photoelectron spectrum of CS₂, Chem. Phys. Lett., 1993, 202, 542. [all data]

Wang, Reutt, et al., 1988
Wang, L.; Reutt, J.E.; Lee, Y.T.; Shirley, D.A., High resolution UV photoelectron spectroscopy of CO₂, COS, and CS₂ using supersonic molecular beams, J. Electron Spectrosc. Relat. Phenom., 1988, 47, 167. [all data]

Reineck, Wannberg, et al., 1984
Reineck, I.; Wannberg, B.; Veenhuizen, H.; Nohre, C.; Maripuu, R.; Norell, K.-E.; Mattsson, L.; Karlsson, L.; Siegbahn, K., Inelastic scattering and satellite fine structure in the high-resolution UV photoelectron spectrum of CS₂, J. Electron Spectrosc. Relat. Phenom., 1984, 34, 235. [all data]

Carnovale, Hitchcock, et al., 1982
Carnovale, F.; Hitchcock, A.P.; Cook, J.P.D.; Brion, C.E., Absolute dipole oscillator strengths for molecular and dissociative photoionization of Cos(10 - 50eV) and CS₂(10 - 40eV), Chem. Phys., 1982, 66, 249. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Potts and Fattahallah, 1980
Potts, A.W.; Fattahallah, G.H., High-resolution ultraviolet photoelectron spectroscopy of CO₂, COS and CS₂, J. Phys. B:, 1980, 13, 2545. [all data]

Ono, Linn, et al., 1980
Ono, Y.; Linn, S.H.; Prest, H.F.; Gress, M.E.; Ng, C.Y., Molecular beam photoionization study of carbon disulfide, carbon disulfide dimer and clusters, J. Chem. Phys., 1980, 73, 2523. [all data]

Miletic, Eres, et al., 1980
Miletic, M.; Eres, D.; Veljkovic, M.; Zmbov, K.F., Mass spectrometric study of the ionization and fragmentation of carbon disulphide by monoenergetic electron impact, Int. J. Mass Spectrom. Ion Phys., 1980, 35, 231. [all data]

Hubin-Franskin, Marmet, et al., 1980
Hubin-Franskin, M.-J.; Marmet, P.; Huard, D., Excitation and ionization of OCS and CS₂ by electron impact, Int. J. Mass Spectrom. Ion Phys., 1980, 33, 311. [all data]

Hubin-Franskin, Delwiche, et al., 1980
Hubin-Franskin, M.-J.; Delwiche, J.; Natalis, P.; Caprace, G.; Roy, D., On the photoelectron spectrum of CS₂, J. Electron Spectrosc. Relat. Phenom., 1980, 18, 295. [all data]

Trott, Blais, et al., 1979
Trott, W.M.; Blais, N.C.; Walters, E.A., Photoionization of carbon disulfide monomers and dimers in a supersonic molecular beam, J. Chem. Phys., 1979, 71, 1692. [all data]

Coppens, Reynaert, et al., 1979
Coppens, P.; Reynaert, J.C.; Drowart, J., Mass spectrometric study of the photoionization of carbon disulphide in the wavelength interval 125-60nm, J. Chem. Soc. Faraday Trans. 2, 1979, 75, 292. [all data]

Frey, Gotchev, et al., 1978
Frey, R.; Gotchev, B.; Peatman, W.B.; Pollak, H.; Schlag, E.W., Photoionization resonance study of the X(²π), A(²π), B(²Σ⁺) and C(²Σ⁺) states of CS₂⁺ and CO_S⁺, Int. J. Mass Spectrom. Ion Phys., 1978, 26, 137. [all data]

Drowart, Smets, et al., 1978
Drowart, J.; Smets, J.; Reynaert, J.C.; Coppens, P., Mass spectrometric study of the photoionization of inorganic gases vapours, Adv. Mass Spectrom., 1978, 7, 647. [all data]

Hildenbrand, 1975
Hildenbrand, D.L., Vertical ionization potential of the CF₂ radical, Chem. Phys. Lett., 1975, 32, 30. [all data]

Natalis, 1973
Natalis, P., Contribution a la spectroscopie photoelectronique. Effets de l'autoionisation dans less spectres photoelectroniques de molecules diatomiques et triatomiques, Acad. R. Belg. Mem. Cl. Sci. Collect. 8, 1973, 41, 1. [all data]

Frost, Lee, et al., 1973
Frost, D.C.; Lee, S.T.; McDowell, C.A., Photoelectron spectra of OCSe, SCSe, and CSe₂, J. Chem. Phys., 1973, 59, 5484. [all data]

Kroto and Suffolk, 1972
Kroto, H.W.; Suffolk, R.J., The photoelectron spectrum of an unstable species in the pyrolysis products of dimethyldisulphide, Chem. Phys. Lett., 1972, 15, 545. [all data]

Hildenbrand, 1972
Hildenbrand, D.L., Thermochemistry of the molecules CS and CS⁺, Chem. Phys. Lett., 1972, 15, 379. [all data]

Brundle and Turner, 1969
Brundle, C.R.; Turner, D.W., Studies on the photoionisation of the linear triatomic molecules: N₂O, COS, CS₂ and CO₂ using high-resolution photoelectron spectroscopy, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 195. [all data]

Momigny and Delwiche, 1968
Momigny, J.; Delwiche, J., Photoionisation et impact electronique dans le disulfure de carbone, J. Chim. Phys., 1968, 65, 1213. [all data]

Eland and Danby, 1968
Eland, J.H.D.; Danby, C.J., Photoelectron spectra and ionic structure of carbon dioxide, carbon disulphide and sulphur dioxide, Intern. J. Mass Spectrom. Ion Phys., 1968, 1, 111. [all data]

Dibeler and Walker, 1967
Dibeler, V.H.; Walker, J.A., Mass spectrometric study of the photoionization of small polyatomic molecules, Advan. Mass Spectrom., 1967, 4, 767. [all data]

Tanaka, Jursa, et al., 1960
Tanaka, Y.; Jursa, A.S.; LeBlanc, F.J., Higher ionization potentials of linear triatomic molecules. II. CS₂, COS, and N₂O, J. Chem. Phys., 1960, 32, 1205. [all data]

Price and Simpson, 1938
Price, W.C.; Simpson, D.M., The absorption spectra of sulphur dioxide and carbon disulphide in the vacuum ultra-violet, Proc. Roy. Soc. (London), 1938, A165, 272. [all data]

Schweig and Thiel, 1974
Schweig, A.; Thiel, W., Photoionization cross sections: He I- and He II-photoelectron spectra of homologous oxygen and sulphur compounds, Mol. Phys., 1974, 27, 265. [all data]

Potts and Williams, 1974
Potts, A.W.; Williams, T.A., The observation of "forbidden" transitions in He II photoelectron spectra, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 3. [all data]

Ferreira and Fronteira_e_Silva, 1970
Ferreira, M.A.A.; Fronteira_e_Silva, M.E., Ionizacao e dissociacao do di-sulfureto decarbono por impacto electonico, Rev. Port. Quim., 1970, 12, 70. [all data]

Cuthbert, Farren, et al., 1968
Cuthbert, J.; Farren, J.; PrahalladaRao, B.S.; Preece, E.R., Sequential mass spectrometry. III. Ions and fragments from carbon dioxide anddisulphide, J. Phys. B:, 1968, 1, 62. [all data]

Hubin-Franskin, Huard, et al., 1978
Hubin-Franskin, M.J.; Huard, D.; Marmet, P., On the heat of formation of CS from CS₂ and OCS, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 263. [all data]

Hubin-Franskin, Locht, et al., 1976
Hubin-Franskin, M.-J.; Locht, R.; Katihabwa, J., Dissociative ionization of carbon disulphide in the gas phase. Heat of formation of the CS radical, Chem. Phys. Lett., 1976, 37, 488. [all data]

Momigny, Mathieu, et al., 1973
Momigny, J.; Mathieu, G.; Wankenne, H.; Ferreira, M.A.A., Collision and non-collision induced predissociation in the appearance of S⁺ and CS⁺ ions from CS₂ under electron impact, Chem. Phys. Lett., 1973, 21, 606. [all data]

Notes

Go To: Top, Gas phase ion energetics data, References

Symbols used in this document:

AE Appearance energy

EA Electron affinity

IE (evaluated) Recommended ionization energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy