Ethane

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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Data compiled as indicated in comments:
B - John E. Bartmess
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

View reactions leading to C2H6+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)11.52 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)142.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity136.2kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
11. ± 1.PIAu, Cooper, et al., 1993LL
11.52ESTLuo and Pacey, 1992LL
11.57EIPlessis and Marmet, 1987LBLHLM
11.56 ± 0.02EIPlessis and Marmet, 1987, 2LBLHLM
11.4 ± 0.4EIChatham, Hils, et al., 1984LBLHLM
11.5 ± 0.1EISuzuki and Maeda, 1977LLK
11.56 ± 0.02PEBieri, Burger, et al., 1977LLK
11.76 ± 0.05EIFlesch and Svec, 1973LLK
11.45 ± 0.05TEStockbauer and Inghram, 1971LLK
11.51PEDewar and Worley, 1969RDSH
11.66 ± 0.05EIWilliams and Hamill, 1968RDSH
11.55CICermak, 1968RDSH
11.56PEBaker, Baker, et al., 1968RDSH
11.521 ± 0.007PINicholson, 1965RDSH
11.99PEKimura, Katsumata, et al., 1981Vertical value; LLK
12.0PEBieri and Asbrink, 1980Vertical value; LLK
12.1 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK
12.00PEDoucet, Sauvageau, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+43. ± 1.?PIAu, Cooper, et al., 1993LL
C+20.3 ± 0.2CH4+H2EIPlessis and Marmet, 1987, 2LBLHLM
C+29.6 ± 0.2?EISuzuki and Maeda, 1977, 2LLK
CH+31. ± 1.?PIAu, Cooper, et al., 1993LL
CH+20.10 ± 0.08CH3+H2EIPlessis and Marmet, 1987, 2LBLHLM
CH+26.7 ± 0.5?EISuzuki and Maeda, 1977, 2LLK
CH2+25. ± 1.?PIAu, Cooper, et al., 1993LL
CH2+14.69 ± 0.05CH4EIPlessis and Marmet, 1987, 2LBLHLM
CH2+17. ± 2.?EIChatham, Hils, et al., 1984LBLHLM
CH2+17.3 ± 0.15?EISuzuki and Maeda, 1977, 2LLK
CH3+14. ± 1.CH3PIAu, Cooper, et al., 1993LL
CH3+13.65 ± 0.04CH3EIPlessis and Marmet, 1987, 2LBLHLM
CH3+13.56 ± 0.04CH3-EIPlessis and Marmet, 1987, 2LBLHLM
CH3+14. ± 2.CH3EIChatham, Hils, et al., 1984LBLHLM
CH3+14.1 ± 0.1?EISuzuki and Maeda, 1977, 2LLK
CH3+13.46 ± 0.05CH3EIWilliams and Hamill, 1968RDSH
CH4+20.4 ± 0.3?EISuzuki and Maeda, 1977, 2LLK
C2+40. ± 1.?PIAu, Cooper, et al., 1993LL
C2+22.9 ± 0.33H2EIPlessis and Marmet, 1987, 2LBLHLM
C2+31.5 ± 0.2?EISuzuki and Maeda, 1977, 2LLK
C2H+27. ± 1.?PIAu, Cooper, et al., 1993LL
C2H+22.4 ± 0.32H2+HEIPlessis and Marmet, 1987, 2LBLHLM
C2H+25.6 ± 0.2?EISuzuki and Maeda, 1977, 2LLK
C2H2+14. ± 1.2H2PIAu, Cooper, et al., 1993LL
C2H2+14.51 ± 0.042H2EIPlessis and Marmet, 1987, 2LBLHLM
C2H2+15. ± 1.?EIChatham, Hils, et al., 1984LBLHLM
C2H2+14.7 ± 0.1?EISuzuki and Maeda, 1977, 2LLK
C2H2+15.35 ± 0.502H2EID'Or, Collin, et al., 1966RDSH
C2H3+14. ± 1.H2+HPIAu, Cooper, et al., 1993LL
C2H3+13.76 ± 0.08H2+H-EIPlessis and Marmet, 1987, 2LBLHLM
C2H3+14.50 ± 0.04H2+HEIPlessis and Marmet, 1987, 2LBLHLM
C2H3+14.5 ± 0.4H2+HEIChatham, Hils, et al., 1984LBLHLM
C2H3+14.6 ± 0.1H2+HEISuzuki and Maeda, 1977, 2LLK
C2H3+15.22 ± 0.10H2+HEID'Or, Collin, et al., 1966RDSH
C2H4+11. ± 1.H2PIAu, Cooper, et al., 1993LL
C2H4+11.81 ± 0.05H2EIPlessis and Marmet, 1987, 2LBLHLM
C2H4+12.1 ± 0.4H2EIChatham, Hils, et al., 1984LBLHLM
C2H4+12.1 ± 0.1H2PIPECOBombach, Dannacher, et al., 1984T = 0K; LBLHLM
C2H4+12.1 ± 0.1H2EISuzuki and Maeda, 1977, 2LLK
C2H4+12.08 ± 0.03H2PIChupka and Berkowitz, 1967RDSH
C2H4+12.24 ± 0.10H2EID'Or, Collin, et al., 1966RDSH
C2H5+12. ± 1.HPIAu, Cooper, et al., 1993LL
C2H5+12.45 ± 0.008HEIPlessis and Marmet, 1987, 2LBLHLM
C2H5+12.1 ± 0.4HEIChatham, Hils, et al., 1984LBLHLM
C2H5+12.4 ± 0.1HPIPECOBombach, Dannacher, et al., 1984T = 0K; LBLHLM
C2H5+12.40HPITraeger and McLoughlin, 1981LLK
C2H5+12.0 ± 0.1HEISuzuki and Maeda, 1977, 2LLK
C2H5+12.66 ± 0.05HEIWilliams and Hamill, 1968RDSH
C2H5+12.00 ± 0.05H-PIChupka and Berkowitz, 1967RDSH
C2H5+12.65 ± 0.08HPIChupka and Berkowitz, 1967RDSH
H+21. ± 1.?PIAu, Cooper, et al., 1993LL
H+23.5 ± 0.5?EISuzuki and Maeda, 1977, 2LLK
H2+30. ± 1.?PIAu, Cooper, et al., 1993LL
H2+35.0 ± 0.5?EISuzuki and Maeda, 1977, 2LLK
H2+31. ± 1.C2H4+?EINewton, Sciamanna, et al., 1970RDSH
H3+33. ± 1.?PIAu, Cooper, et al., 1993LL
H3+32. ± 1.?EIFuchs, 1972LLK

De-protonation reactions

C2H5- + Hydrogen cation = Ethane

By formula: C2H5- + H+ = C2H6

Quantity Value Units Method Reference Comment
Δr420.1 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase; B
Δr421.0 ± 2.0kcal/molBranDePuy, Bierbaum, et al., 1984gas phase; B
Quantity Value Units Method Reference Comment
Δr411.7 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase; B

Ion clustering data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
RCD - Robert C. Dunbar
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Aluminum ion (1+) + Ethane = (Aluminum ion (1+) • Ethane)

By formula: Al+ + C2H6 = (Al+ • C2H6)

Quantity Value Units Method Reference Comment
Δr9.0 ± 2.0kcal/molCIDC,EqGStockigt, Schwarz, et al., 1996Anchored to theory; RCD

C2H4+ + Ethane = (C2H4+ • Ethane)

By formula: C2H4+ + C2H6 = (C2H4+ • C2H6)

Quantity Value Units Method Reference Comment
Δr15.3kcal/molPHPMSHiraoka and Kebarle, 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr21.cal/mol*KPHPMSHiraoka and Kebarle, 1980gas phase; M

(Cobalt ion (1+) • Methane) + Ethane = (Cobalt ion (1+) • Ethane • Methane)

By formula: (Co+ • CH4) + C2H6 = (Co+ • C2H6 • CH4)

Quantity Value Units Method Reference Comment
Δr25.9cal/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; switching reaction(Co+).2CH4, ΔrS(480 K); M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
28.4 (+1.3,-0.) SIDTKemper, Bushnell, et al., 1993gas phase; switching reaction(Co+).2CH4, ΔrS(480 K); M

Cobalt ion (1+) + Ethane = (Cobalt ion (1+) • Ethane)

By formula: Co+ + C2H6 = (Co+ • C2H6)

Quantity Value Units Method Reference Comment
Δr22.3cal/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; switching reaction(Co+)CH4, ΔrS(500 K); M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
23.9 (+1.2,-0.) CIDArmentrout and Kickel, 1994gas phase; guided ion beam CID; M
28.0 (+1.6,-0.) SIDTKemper, Bushnell, et al., 1993gas phase; switching reaction(Co+)CH4, ΔrS(500 K); M

(Cobalt ion (1+) • 2Ethane) + Ethane = (Cobalt ion (1+) • 3Ethane)

By formula: (Co+ • 2C2H6) + C2H6 = (Co+ • 3C2H6)

Quantity Value Units Method Reference Comment
Δr12.kcal/molSIDTKemper, Bushnell, et al., 1993gas phase; ΔrH<; M

Iron ion (1+) + Ethane = (Iron ion (1+) • Ethane)

By formula: Fe+ + C2H6 = (Fe+ • C2H6)

Quantity Value Units Method Reference Comment
Δr18. ± 3.kcal/molMKERCarpenter, van Koppen, et al., 1995gas phase; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
15.3 (+1.4,-0.) CIDArmentrout and Kickel, 1994gas phase; guided ion beam CID; M

Nickel ion (1+) + Ethane = (Nickel ion (1+) • Ethane)

By formula: Ni+ + C2H6 = (Ni+ • C2H6)

Quantity Value Units Method Reference Comment
Δr29. ± 3.kcal/molMKERCarpenter, van Koppen, et al., 1995gas phase; M

IR Spectrum

Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 23

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Vibrational and/or electronic energy levels

Go To: Top, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   D3d     Symmetry Number σ = 6


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1g 1 CH3 s-str 2954  B  ia 2953.7 gas
a1g 2 CH3 s-deform 1388  B  ia 1388.4 gas
a1g 3 CC str 995  A  ia 994.8 gas
a1u 4 Torsion 289  B 289 gas  ia
a2u 5 CH3 s-str 2896  B 2895.8 gas  ia
a2u 6 CH3 s-deform 1379  A 1379.2 gas  ia
eg 7 CH3 d-str 2969  A  ia 2968.7 gas
eg 8 CH3 d-deform 1468  A  ia 1468.1 gas
eg 9 CH3 rock 1190  E  ia OC
eu 10 CH3 d-str 2985  A 2985.4 gas  ia
eu 11 CH3 d-deform 1469  C 1469 gas  ia FR412)
eu 12 CH3 rock 822  A 821.6 gas  ia

Source: Shimanouchi, 1972

Notes

iaInactive
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
A0~1 cm-1 uncertainty
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

Au, Cooper, et al., 1993
Au, J.W.; Cooper, G.; Brion, C.E., The molecular and dissociative photoionization of ethane, propane, and n-butane: Absolute oscillator strengths (10-80 eV) and breakdown pathways, Chem. Phys., 1993, 173, 241. [all data]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Plessis and Marmet, 1987
Plessis, P.; Marmet, P., Electroionization study of ethane: structures in the ionization and appearance energy curves, Can. J. Chem., 1987, 65, 2004. [all data]

Plessis and Marmet, 1987, 2
Plessis, P.; Marmet, P., Electroionization study of ethane: Ionization and appearance energies, ion-pair formations and negative ions, Can. J. Chem., 1987, 65, 1424. [all data]

Chatham, Hils, et al., 1984
Chatham, H.; Hils, D.; Robertson, R.; Gallagher, A., Total and partial electron collisional ionization cross sections for CH4, C2H6, SiH4, and Si2H6, J. Chem. Phys., 1984, 81, 1770. [all data]

Suzuki and Maeda, 1977
Suzuki, I.H.; Maeda, K., Ionization efficiency curves of ethane by electron impact, Int. J. Mass Spectrom. Ion Phys., 1977, 24, 147. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Flesch and Svec, 1973
Flesch, G.D.; Svec, H.J., Fragmentation reactions in the mass spectrometer for C2-C5 alkanes, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 1187. [all data]

Stockbauer and Inghram, 1971
Stockbauer, R.; Inghram, M.G., Experimental relative Franck-Condon factors for the ionization of methane, ethane, and propane, J. Chem. Phys., 1971, 54, 2242. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Williams and Hamill, 1968
Williams, J.M.; Hamill, W.H., Ionization potentials of molecules and free radicals and appearance potentials by electron impact in the mass spectrometer, J. Chem. Phys., 1968, 49, 4467. [all data]

Cermak, 1968
Cermak, V., Penning ionization electron spectroscopy, Advan. Mass Spectrom., 1968, 4, 697. [all data]

Baker, Baker, et al., 1968
Baker, A.D.; Baker, C.; Brundle, C.R.; Turner, D.W., The electronic structures of methane, ethane, ethylene and formaldehyde studied by high-resolution molecular photoelectron spectroscopy, Intern. J. Mass Spectrom. Ion Phys., 1968, 1, 285. [all data]

Nicholson, 1965
Nicholson, A.J.C., Photoionization-efficiency curves. II. False and genuine structure, J. Chem. Phys., 1965, 43, 1171. [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]

Bieri and Asbrink, 1980
Bieri, G.; Asbrink, L., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 20, 149. [all data]

Doucet, Sauvageau, et al., 1975
Doucet, J.; Sauvageau, P.; Sandorfy, C., Photoelectron far-ultraviolet absorption spectra of chlorofluoro derivatives of ethane, J. Chem. Phys., 1975, 62, 355. [all data]

Suzuki and Maeda, 1977, 2
Suzuki, I.H.; Maeda, K., Behavior of hydrogen atoms in the fragmentation of CH3CD3, Can. J. Chem., 1977, 55, 3124. [all data]

D'Or, Collin, et al., 1966
D'Or, L.; Collin, J.E.; Longree, J., Ionisation et dissociation de l'ethane sous l'impact electronique. Spectres de masse et phenomenes d'echange dans C2H6, C2H5D, CH3CD3 et C2D6, Bull. Classe Sci. Acad. Roy. Belg., 1966, 52, 518. [all data]

Bombach, Dannacher, et al., 1984
Bombach, R.; Dannacher, J.; Stadelmann, J.-P., The rate/energy functions for the competitive fragmentation processes of ethylene and ethane cations, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 217. [all data]

Chupka and Berkowitz, 1967
Chupka, W.A.; Berkowitz, J., Photoionization of ethane, propane, and n-butane with mass analysis, J. Chem. Phys., 1967, 47, 2921. [all data]

Traeger and McLoughlin, 1981
Traeger, J.C.; McLoughlin, R.G., Absolute heats of formation for gas phase cations, J. Am. Chem. Soc., 1981, 103, 3647. [all data]

Newton, Sciamanna, et al., 1970
Newton, A.S.; Sciamanna, A.F.; Thomas, G.E., The occurrence of the H3+ ion in the mass spectra of organic compounds, Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 465. [all data]

Fuchs, 1972
Fuchs, R., Die kinetische energie ionisierter molekulfragmente VII. H3 ALS fragmention bei der elektronenstrossionisierung von kohlenwasserstoffen, Int. J. Mass Spectrom. Ion Processes, 1972, 8, 193. [all data]

DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R., The Gas Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003 . [all data]

DePuy, Bierbaum, et al., 1984
DePuy, C.H.; Bierbaum, V.M.; Damrauer, R., Relative Gas-Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1984, 106, 4051. [all data]

Stockigt, Schwarz, et al., 1996
Stockigt, D.; Schwarz, J.; Schwarz, H., Theoretical and Experimental Studies on the Bond Dissociation Energies of Al(methane)+, Al(acetylene)+, Al(ethene)+, and Al(ethane)+, J. Phys. Chem., 1996, 100, 21, 8786, https://doi.org/10.1021/jp960060k . [all data]

Hiraoka and Kebarle, 1980
Hiraoka, K.; Kebarle, P., Ion Molecule Reactions in Ethane. Thermochemistry and Structures of the Intermediate Complexes: C4H11+ and C4H10+ Formed in the Reactions of C2H5+ and C2H4+ with C2H6, Can. J. Chem., 1980, 58, 21, 2262, https://doi.org/10.1139/v80-364 . [all data]

Kemper, Bushnell, et al., 1993
Kemper, P.R.; Bushnell, J.; Von Koppen, P.; Bowers, M.T., Binding Energies of Co+(H2/CH4/C2H6)1,2,3 Clusters, J. Phys. Chem., 1993, 97, 9, 1810, https://doi.org/10.1021/j100111a016 . [all data]

Armentrout and Kickel, 1994
Armentrout, P.B.; Kickel, B.L., Gas Phase Thermochemistry of Transition Metal Ligand Systems: Reassessment of Values and Periodic Trends, in Organometallic Ion Chemistry, B. S. Freiser, ed, 1994. [all data]

Carpenter, van Koppen, et al., 1995
Carpenter, C.J.; van Koppen, P.A.M.; Bowers, M.T., Details of Potential Energy Surfaces Involving C-C Bond Activation: Reactions of Fe+, Co+ and Ni+ with Acetone, J. Am. Chem. Soc., 1995, 117, 44, 10976, https://doi.org/10.1021/ja00149a021 . [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

Go To: Top, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References