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
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
Data at other public NIST sites:
Options:
- Switch to calorie-based units

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

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)	681.9	kJ/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	657.7	kJ/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
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.

AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy