Carbon dioxide

Formula: CO₂
Molecular weight: 44.0095
IUPAC Standard InChI: InChI=1S/CO2/c2-1-3
IUPAC Standard InChIKey: CURLTUGMZLYLDI-UHFFFAOYSA-N
CAS Registry Number: 124-38-9
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Isotopologues:
- Carbon dioxide (¹²C¹⁶O₂)
Other names: Carbon oxide (CO2); Carbonic acid, gas; Carbonic anhydride; Dry ice; CO2; Anhydride carbonique; Carbonica; Kohlendioxyd; Kohlensaure; UN 1013; UN 1845; UN 2187; Cardice; Dricold; Drikold; Carbonic acid anhydride; Khladon 744; R 744
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Other data available:
- Gas phase thermochemistry data
- Phase change data
- Reaction thermochemistry data: reactions 1 to 50, reactions 51 to 100, reactions 101 to 143
- Henry's Law data
- Ion clustering data
- IR Spectrum
- Mass spectrum (electron ionization)
- Gas Chromatography
- Fluid Properties
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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
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

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	13.777 ± 0.001	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	129.2	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	123.3	kcal/mol	N/A	Hunter and Lias, 1998	HL

Electron affinity determinations

EA (eV)	Method	Reference	Comment
-0.599986	EIAE	Knapp, Echt, et al., 1986	Unbound but in -0.3 eV well, from (CO2)n; B
-1.60 ± 0.10	NBIE	Compton, Reinhardt, et al., 1975	B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
13.778 ± 0.002	PE	Wang, Reutt, et al., 1988	LL
13.78	PE	Kimura, Katsumata, et al., 1981	LLK
13.776 ± 0.002	PE	Potts and Fattahallah, 1980	LLK
13. ± 1.	PI	Hitchcock, Brion, et al., 1980	LLK
13.89 ± 0.03	EI	Sahini, Constantin, et al., 1978	LLK
13.79 ± 0.05	EI	Mark and Hille, 1978	LLK
13.77	PI	Jones and Taylor, 1978	LLK
13.777 ± 0.002	PE	Frey, Gotchev, et al., 1977	LLK
13.83 ± 0.05	EI	Bussieres and Marmet, 1977	LLK
13.788	PE	Kronebusch and Berkowitz, 1976	LLK
13.776 ± 0.002	TE	Batten, Taylor, et al., 1976	LLK
13.774 ± 0.003	PI	Parr and Taylor, 1974	LLK
13.9 ± 0.2	EI	Semenov, Volkov, et al., 1973	LLK
13.776 ± 0.008	PI	Parr and Taylor, 1973	LLK
13.78	PE	Natalis, 1973	LLK
13.773 ± 0.002	PI	McCulloh, 1973	LLK
13.80 ± 0.01	PE	Frost, Lee, et al., 1973	LLK
13.788 ± 0.005	PE	Brundle and Turner, 1969	RDSH
13.78 ± 0.01	PE	Eland and Danby, 1968	RDSH
13.77	PE	Spohr and Puttkamer, 1967	RDSH
13.75 ± 0.05	EI	Carette, 1967	RDSH
13.767 ± 0.003	PI	Nakata, Watanabe, et al., 1965	RDSH
13.77 ± 0.03	S	Tanaka, Jursa, et al., 1960	RDSH
13.773	PE	Eland and Berkowitz, 1977	Vertical value; LLK
13.78	PE	Benoit and Harrison, 1977	Vertical value; LLK
13.78	PE	Schweig and Thiel, 1974	Vertical value; LLK
13.79	PE	Potts and Williams, 1974	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C⁺	25. ± 2.	O₂	PI	Hitchcock, Brion, et al., 1980	LLK
C⁺	22.7 ± 0.2	O₂	EI	Bussieres and Marmet, 1977	LLK
C⁺	27.8 ± 0.1	2O	EI	Bussieres and Marmet, 1977	LLK
C⁺	24.6 ± 1.0	O₂	EI	Crowe and McConkey, 1974	LLK
C⁺	28.4 ± 0.6	2O	EI	Cuthbert, Farren, et al., 1968	RDSH
C⁺	14.2 ± 0.5	2O	EI	Cuthbert, Farren, et al., 1968	RDSH
C⁺	23.2 ± 0.5	O₂	EI	Cuthbert, Farren, et al., 1968	RDSH
CO⁺	19. ± 2.	O	PI	Hitchcock, Brion, et al., 1980	LLK
CO⁺	19.466	O	PE	Eland and Berkowitz, 1977, 2	LLK
CO⁺	19.42 ± 0.075	O	EI	Bussieres and Marmet, 1977	LLK
CO⁺	19.466	O	PE	Kronebusch and Berkowitz, 1976	LLK
CO⁺	20.9 ± 1.0	O	EI	Crowe and McConkey, 1974	LLK
CO⁺	29.0	O	PI	Samson and Gardner, 1973	LLK
O⁺	19. ± 1.	CO	PI	Hitchcock, Brion, et al., 1980	LLK
O⁺	19.071	CO	PE	Eland and Berkowitz, 1977, 2	LLK
O⁺	19.05 ± 0.05	CO	EI	Bussieres and Marmet, 1977	LLK
O⁺	19.067	CO	PE	Kronebusch and Berkowitz, 1976	LLK
O⁺	19.393 ± 0.008	?	PI	Parr and Taylor, 1974	LLK
O⁺	22.6 ± 1.0	CO	EI	Crowe and McConkey, 1974	LLK
O⁺	19.10 ± 0.01	CO	PI	Dibeler and Walker, 1967	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]

Knapp, Echt, et al., 1986
Knapp, A.; Echt, O.; Kreisle, D.; Mark, T.D.; Recknagel, E., Formation of Long-Lived CO₂^-, N₂O^- and their Dimer Anions, by Electron Attachment to van der Walls Clusters, Chem. Phys. Lett., 1986, 126, 3-4, 225, https://doi.org/10.1016/S0009-2614(86)80074-4 . [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]

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]

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]

Hitchcock, Brion, et al., 1980
Hitchcock, A.P.; Brion, C.E.; Van der Wiel, M.J., Absolute oscillator strengths for valence-shell ionic photofragmentation of N₂O and CO₂(8-75 eV), Chem. Phys., 1980, 45, 461. [all data]

Sahini, Constantin, et al., 1978
Sahini, V.E.; Constantin, V.; Serban, I., Determination of ionization potentials using a MI-1305 mass spectrometer, Rev. Roum. Chim., 1978, 23, 479. [all data]

Mark and Hille, 1978
Mark, T.D.; Hille, E., Cross section for single and double ionization of carbon dioxide by electron impact threshold up to 180 eV, J. Chem. Phys., 1978, 69, 2492. [all data]

Jones and Taylor, 1978
Jones, G.G.; Taylor, J.W., A photoionization study of carbon dioxide dimers in a supersonic molecular beam, J. Chem. Phys., 1978, 68, 1768. [all data]

Frey, Gotchev, et al., 1977
Frey, R.; Gotchev, B.; Kalman, O.F.; Peatman, W.B.; Pollak, H.; Schlag, E.W., Photoionization resonance spectra of CO₂⁺ and threshold electron-ion coincidence measurements of the fragmentation of CO₂⁺, Chem. Phys., 1977, 21, 89. [all data]

Bussieres and Marmet, 1977
Bussieres, N.; Marmet, P., Ionization and dissociative ionization of CO₂ by electron impact, Can. J. Phys., 1977, 55, 1889. [all data]

Kronebusch and Berkowitz, 1976
Kronebusch, P.L.; Berkowitz, J., Photodissociative ionization in the 21-41 eV region: O₂, N₂, CO, NO, CO₂, H₂O, NH₃ and CH₄, Int. J. Mass Spectrom. Ion Phys., 1976, 22, 283. [all data]

Batten, Taylor, et al., 1976
Batten, C.F.; Taylor, J.A.; Meisels, G.G., Photoionization processes at threshold. I. Threshold photoelectron and photoionization spectra of CO₂, J. Chem. Phys., 1976, 65, 3316. [all data]

Parr and Taylor, 1974
Parr, G.R.; Taylor, J.W., Photoionization mass spectrometry. IV. Carbon dioxide, Int. J. Mass Spectrom. Ion Phys., 1974, 14, 467. [all data]

Semenov, Volkov, et al., 1973
Semenov, G.A.; Volkov, A.D.; Franktseva, K.E., Mass-spectrometric study of sodium carbonate vaporization, Tr. Leningrad. Tekhnol. Inst. Tsellyul. Bum. Prom., 1973, 30, 153. [all data]

Parr and Taylor, 1973
Parr, G.R.; Taylor, J.W., A photoionization mass spectrometer utilizing a high intensity molecular beam sampling system and synchrotron radiation, Rev. Sci. Instrum., 1973, 44, 1578. [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]

McCulloh, 1973
McCulloh, K.E., Photoionization of carbon dioxide, J. Chem. Phys., 1973, 59, 4250. [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]

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]

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]

Spohr and Puttkamer, 1967
Spohr, R.; Puttkamer, E.v., Energiemessung von Photoelektronen und Franck-Condon-Faktoren der Schwingungsubergange einiger Molekulionen, Z. Naturforsch., 1967, 22a, 705. [all data]

Carette, 1967
Carette, J.-D., Ionisation par impact electronique de CO₂ et N₂O, Can. J. Phys., 1967, 45, 2931. [all data]

Nakata, Watanabe, et al., 1965
Nakata, R.S.; Watanabe, K.; Matsunaga, F.M., Absorption and photoionization coefficients of CO₂ in the region 580-1670 A, Sci. Light (Tokyo), 1965, 14, 54. [all data]

Tanaka, Jursa, et al., 1960
Tanaka, Y.; Jursa, A.S.; LeBlanc, F.J., Higher ionization potentials of linear triatomic molecules. I. CO₂, J. Chem. Phys., 1960, 32, 1199. [all data]

Eland and Berkowitz, 1977
Eland, J.H.D.; Berkowitz, J., Photoionization mass spectrometry of HI and DI at high resolution, J. Chem. Phys., 1977, 67, 5034. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [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]

Crowe and McConkey, 1974
Crowe, A.; McConkey, J.W., Dissociative ionization by electron impact. III. O⁺, CO⁺ and C⁺ from CO₂, J. Phys. B:, 1974, 7, 349. [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]

Eland and Berkowitz, 1977, 2
Eland, J.H.D.; Berkowitz, J., Formation and predissociation of CO₂⁺(C²Σ⁺_g), J. Chem. Phys., 1977, 67, 2782. [all data]

Samson and Gardner, 1973
Samson, J.A.R.; Gardner, J.L., Fluorescence excitation and photoelectron spectra of CO₂ induced by vacuum ultraviolet radiation between 185 and 716 angstroms, J. Geophys. Res., 1973, 78, 3663. [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]

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