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Ethenol


Gas phase thermochemistry 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 compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-128.kJ/molIonTurecek and Havlas, 1986 
Deltafgas-125. ± 8.4kJ/molIonHolmes and Lossing, 1982 
Deltafgas-111. ± 8.4kJ/molIonHolmes, Terlouw, et al., 1976Appearance potential

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 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

View reactions leading to C2H4O+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.33 ± 0.01DERRuscic and Berkowitz, 1994LL
9.17 ± 0.05PEMatti, Osman, et al., 1989Anti-; LL
9.30 ± 0.05PEMatti, Osman, et al., 1989Syn-; LL
9.3 ± 0.1EIIraqi, Pri-Bar, et al., 1986LBLHLM
9.18PEAlbrecht, Allan, et al., 1984LBLHLM
9.14DERHolmes and Lossing, 1982, 2LBLHLM
9.0 ± 0.15EIHolmes, Terlouw, et al., 1976, 2LLK
9.52PEAlbrecht, Allan, et al., 1984Vertical value; LBLHLM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O+11.3 ± 0.1HEIIraqi, Pri-Bar, et al., 1986LBLHLM

Vibrational and/or electronic energy levels

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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 compiled by: Marilyn E. Jacox

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a' 1 OH stretch 3633.5 m gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
1 OH stretch 3620 s Ar IR Hawkins and Andrews, 1983
Rodler, Blom, et al., 1984
2 CH stretch 3121.7 ± 0.2 gas IR Koga, Nakanaga, et al., 1991
5 C=C stretch 1663 m gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
5 C=C stretch 1626 m gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
5 C=C stretch 1662 vs Ar IR Hawkins and Andrews, 1983
Rodler, Blom, et al., 1984
5 C=C stretch 1622 s Ar IR Hawkins and Andrews, 1983
Rodler, Blom, et al., 1984
6 1411.8 w gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
6 1409.4 Ar IR Rodler, Blom, et al., 1984
7 1300.0 w gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
7 1326 w Ar IR Rodler, Blom, et al., 1984
8 1259.7 m gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
8 1300.2 m Ar IR Rodler, Blom, et al., 1984
9 Mixed 1118 vs gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
9 Mixed 1078 vs gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
9 Mixed 1121 s Ar IR Hawkins and Andrews, 1983
Rodler, Blom, et al., 1984
9 Mixed 1079 vs Ar IR Hawkins and Andrews, 1983
Rodler, Blom, et al., 1984
10 947.6 w gas IR Koga, Nakanaga, et al., 1991
10 943.4 w Ar IR Rodler, Blom, et al., 1984
11 486.1 w Ar IR Rodler, Blom, et al., 1984
a 12 960 m gas IR Joo, Merer, et al., 1999
12 971.4 m Ar IR Rodler, Blom, et al., 1984
13 H2C=C OPLA 816.66 s gas IR Koga, Nakanaga, et al., 1991
Joo, Merer, et al., 1999
13 H2C=C OPLA 813.7 s Ar IR Hawkins and Andrews, 1983
Rodler, Blom, et al., 1984
14 698.9 w gas IR Koga, Nakanaga, et al., 1991
14 698 w Ar IR Rodler, Blom, et al., 1984
15 388 H gas IR Joo, Merer, et al., 1999
15 Torsion 413 s Ar IR Hawkins and Andrews, 1983
Rodler, Blom, et al., 1984

Additional references: Jacox, 1994, page 363; Jacox, 2003, page 337; Saito, 1976; Rodler and Bauder, 1984

Notes

wWeak
mMedium
sStrong
vsVery strong
H(1/2)(2nu)

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, Notes

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

Turecek and Havlas, 1986
Turecek, F.; Havlas, Z., Thermochemistry of unstable enols: the O-(Cd)(H) group equivalent, J. Org. Chem., 1986, 51, 4066-4067. [all data]

Holmes and Lossing, 1982
Holmes, J.L.; Lossing, F.P., Heats of formation of the ionic and neutral enols of acetaldehyde and acetone, J. Am. Chem. Soc., 1982, 104, 2648-2649. [all data]

Holmes, Terlouw, et al., 1976
Holmes, J.L.; Terlouw, J.K.; Lossing, F.P., The thermochemistry of C2H4O.+ ions, J. Phys. Chem., 1976, 80, 2860-2862. [all data]

Ruscic and Berkowitz, 1994
Ruscic, B.; Berkowitz, J., The heats of formation of some C2H5O+ isomers, relevant bond energies in ethanol and PA(CH3CHO), J. Chem. Phys., 1994, 101, 10936. [all data]

Matti, Osman, et al., 1989
Matti, G.Y.; Osman, O.I.; Upham, J.E.; Suffolk, R.J., Photoelectron spectroscopic detection of vinyl alcohol, CH2=CHOH: Evidence for the syn and anti rotamers, J. Electron Spectrosc. Relat. Phenom., 1989, 49, 195. [all data]

Iraqi, Pri-Bar, et al., 1986
Iraqi, M.; Pri-Bar, I.; Lifshitz, C., Electron impact ionization of unstable enols: H2C=CHOH, H2C=C(OH)-CH3 and H2C=C(OH)-C2H5, Org. Mass Spectrom., 1986, 21, 661. [all data]

Albrecht, Allan, et al., 1984
Albrecht, B.; Allan, M.; Haselbach, E.; Neuhaus, L.; Carrupt, P.-A., 26. Molecular ions of transient species: Vinyl-alcohol cation, Helv. Chim. Acta, 1984, 67, 216. [all data]

Holmes and Lossing, 1982, 2
Holmes, J.L.; Lossing, F.P., Heats of formation of the ionic and neutral enols of acetaldehyde and acetone, J. Am. Chem. Soc., 1982, 104, 2648. [all data]

Holmes, Terlouw, et al., 1976, 2
Holmes, J.L.; Terlouw, J.K.; Lossing, F.P., The thermochemistry of C2H4O+ ions, J. Phys. Chem., 1976, 80, 2860. [all data]

Koga, Nakanaga, et al., 1991
Koga, Y.; Nakanaga, T.; Sugawara, K.; Watanabe, A.; Sugie, M.; Takeo, H.; Kondo, S.; Matsumura, C., Gas phase infrared spectrum of syn-vinyl alcohol produced by thermal decomposition of several alcohols and aldehydes, J. Mol. Spectrosc., 1991, 145, 2, 315, https://doi.org/10.1016/0022-2852(91)90119-U . [all data]

Joo, Merer, et al., 1999
Joo, D.-L.; Merer, A.J.; Clouthier, D.J., High-Resolution Fourier Transform Infrared Spectroscopy of Vinyl Alcohol: Rotational Analysis of the «nu»13 CH2 Wagging Fundamental at 817 cm-1, J. Mol. Spectrosc., 1999, 197, 1, 68, https://doi.org/10.1006/jmsp.1999.7877 . [all data]

Hawkins and Andrews, 1983
Hawkins, M.; Andrews, L., Reactions of atomic oxygen with ethene in solid argon. The infrared spectrum of vinyl alcohol, J. Am. Chem. Soc., 1983, 105, 9, 2523, https://doi.org/10.1021/ja00347a001 . [all data]

Rodler, Blom, et al., 1984
Rodler, M.; Blom, C.E.; Bauder, A., Infrared spectrum and general valence force field of syn-vinyl alcohol, J. Am. Chem. Soc., 1984, 106, 14, 4029, https://doi.org/10.1021/ja00326a025 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Saito, 1976
Saito, S., Microwave spectroscopic detection of vinyl alcohol, CH2«58875»CHOH, Chem. Phys. Lett., 1976, 42, 3, 399, https://doi.org/10.1016/0009-2614(76)80638-0 . [all data]

Rodler and Bauder, 1984
Rodler, M.; Bauder, A., Structure of syn-vinyl alcohol determined by microwave spectroscopy, J. Am. Chem. Soc., 1984, 106, 14, 4025, https://doi.org/10.1021/ja00326a024 . [all data]


Notes

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