Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

CH2CHO


Gas phase ion energetics data

Go To: Top, Vibrational and/or electronic energy levels, NIST Free Links, References, Notes

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

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

View reactions leading to C2H3O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)185.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity177.2kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.820 ± 0.010LPESGoebbert, Khuseynov, et al., 2011B
1.82481LPESMead, Lykke, et al., 1984Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B
1.817 ± 0.023LPESEllison, Engleking, et al., 1982B
1.795 ± 0.015LPESAlconcel, Deyerl, et al., 1999B
1.8240 ± 0.0050LPDJackson, Hiberty, et al., 1981Bands due to dipole-supported state observed.; B
1.808 ± 0.061PDZimmerman, Reed, et al., 1977B

Vibrational and/or electronic energy levels

Go To: Top, Gas phase ion energetics data, NIST Free Links, 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: Marilyn E. Jacox

State:   B


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 28784.09 ± 0.01 gas B-X 300 405 Ramsay, 1965
Inoue and Akimoto, 1981
Kleinermanns and Luntz, 1981
DiMauro, Heaven, et al., 1984
Gejo, Takayanagi, et al., 1993
Wan, Chen, et al., 1996
Osborn, Choi, et al., 1997
Brock and Rohlfing, 1997
Nagai, Carter, et al., 2000


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

a' 4 CO stretch 1621 gas FD LF Gejo, Takayanagi, et al., 1993
Wan, Chen, et al., 1996
Osborn, Choi, et al., 1997
Brock and Rohlfing, 1997
4 CO stretch 1621 gas PF DR
5 CH2 scissors 1405.23 gas FD LF Gejo, Takayanagi, et al., 1993
Wan, Chen, et al., 1996
Osborn, Choi, et al., 1997
Brock and Rohlfing, 1997
5 CH2 scissors 1405.23 gas PF DR Nagai, Carter, et al., 2000
6 OCH bend 1274 gas PF DR Osborn, Choi, et al., 1997
Brock and Rohlfing, 1997
7 CH2 rock 1121.65 gas LF FD Inoue and Akimoto, 1981
DiMauro, Heaven, et al., 1984
Gejo, Takayanagi, et al., 1993
Wan, Chen, et al., 1996
Osborn, Choi, et al., 1997
7 CH2 rock 1121.65 gas PF DR Brock and Rohlfing, 1997
Nagai, Carter, et al., 2000
8 CC stretch 917.10 gas LF FD Inoue and Akimoto, 1981
DiMauro, Heaven, et al., 1984
Gejo, Takayanagi, et al., 1993
Wan, Chen, et al., 1996
Osborn, Choi, et al., 1997
8 CC stretch 917.10 gas PF DR Brock and Rohlfing, 1997
Nagai, Carter, et al., 2000
9 CCO bend 449 gas LF FD Inoue and Akimoto, 1981
DiMauro, Heaven, et al., 1984
Gejo, Takayanagi, et al., 1993
Wan, Chen, et al., 1996
Osborn, Choi, et al., 1997
9 CCO bend 449 gas PF DR Brock and Rohlfing, 1997
a 10 HCO wag 595 H gas LF DR Brock and Rohlfing, 1997
11 CH2 wag 436 H gas PF DR Osborn, Choi, et al., 1997
Brock and Rohlfing, 1997
12 Torsion 274 H gas PF DR Osborn, Choi, et al., 1997
Brock and Rohlfing, 1997

State:   A


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 8036 ± 25 gas A-X 1000 1250 Hunziker, Kneppe, et al., 1981
Alconcel, Deyerl, et al., 1999, 2
Yacovitch, Garand, et al., 2009


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

a' 4 CC stretch 1543 ± 4 gas PE CR Alconcel, Deyerl, et al., 1999, 2
Yacovitch, Garand, et al., 2009
Thomas, Chhantyal-Pun, et al., 2010
5 CH2 scissors 1396 ± 4 gas PE CR Alconcel, Deyerl, et al., 1999, 2
Yacovitch, Garand, et al., 2009
Thomas, Chhantyal-Pun, et al., 2010
6 OCH bend 1218 ± 25 gas PE Yacovitch, Garand, et al., 2009
7 C-O stretch 1002 ± 4 gas CR Thomas, Chhantyal-Pun, et al., 2010
8 CH2 rock 961 ± 4 gas PE CR Yacovitch, Garand, et al., 2009
Thomas, Chhantyal-Pun, et al., 2010
9 CCO bend 436 ± 4 gas PE CR Alconcel, Deyerl, et al., 1999, 2
Yacovitch, Garand, et al., 2009
Thomas, Chhantyal-Pun, et al., 2010
a 10 946 ± 4 gas PE CR Yacovitch, Garand, et al., 2009
Thomas, Chhantyal-Pun, et al., 2010
11 799 ± 4 gas CR Thomas, Chhantyal-Pun, et al., 2010
12 Torsion 705 ± 4 gas CR Thomas, Chhantyal-Pun, et al., 2010

State:   X


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

a' 3 CH stretch 2827.91 gas LD Utkin, Han, et al., 2003
4 CCO stretch 1528 gas LF Inoue and Akimoto, 1981
DiMauro, Heaven, et al., 1984
Wan, Chen, et al., 1996
Brock and Rohlfing, 1997
Yacovitch, Garand, et al., 2009
4 CCO stretch 1542 m H Ar IR Jacox, 1982
4 CCO stretch 1525 m H Ar IR Jacox, 1982
5 CH2 scissors 1486 gas LF Brock and Rohlfing, 1997
6 OCH deform. 1376 gas LF Wan, Chen, et al., 1996
Brock and Rohlfing, 1997
6 OCH deform. 1375 m H Ar IR Jacox, 1982
7 CC stretch 1143 gas LF PD Inoue and Akimoto, 1981
DiMauro, Heaven, et al., 1984
Mead, Lykke, et al., 1984
Brock and Rohlfing, 1997
Yacovitch, Garand, et al., 2009
8 CC stretch 957 gas LF Brock and Rohlfing, 1997
9 CCO bend 500 gas LF PD Inoue and Akimoto, 1981
DiMauro, Heaven, et al., 1984
Mead, Lykke, et al., 1984
Brock and Rohlfing, 1997
Yacovitch, Garand, et al., 2009
a 10 CHO wag 703 H gas LF Brock and Rohlfing, 1997
11 CH2 wag 557 H gas LF Brock and Rohlfing, 1997
12 Torsion 402 ± 4 gas LF CR Brock and Rohlfing, 1997
Thomas, Chhantyal-Pun, et al., 2010

Additional references: Jacox, 1994, page 317; Jacox, 1998, page 313; Jacox, 2003, page 317; Endo, Saito, et al., 1985; Endo and Hirota, 1988; Barnhard, He, et al., 1996; Hansen, Mader, et al., 2001

Notes

mMedium
H(1/2)(2nu)
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, 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.

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]

Goebbert, Khuseynov, et al., 2011
Goebbert, D.J.; Khuseynov, D.; Sanov, A., O- + Acetaldehyde Reaction Products: Search for Singlet Formylmethylene, a Wolff Rearrangement intermediate, J. Phys. Chem. A, 2011, 115, 15, 3208-3217, https://doi.org/10.1021/jp112331y . [all data]

Mead, Lykke, et al., 1984
Mead, R.D.; Lykke, K.R.; Lineberger, W.C.; Marks, J.; Brauman, J.I., Spectroscopy and Dynamics of the Dipole-Bound State of Acetaldehyde Enolate., J. Chem. Phys., 1984, 81, 11, 4883., https://doi.org/10.1063/1.447515 . [all data]

Ellison, Engleking, et al., 1982
Ellison, G.B.; Engleking, P.C.; Lineberger, W.C., Photoelectron spectroscopy of alkoxide and enolate negative ions, J. Phys. Chem., 1982, 86, 4873. [all data]

Alconcel, Deyerl, et al., 1999
Alconcel, L.S.; Deyerl, H.J.; Zengin, V.; Continetti, R.E., Structure and energetics of vinoxide and the X((2)A) and A((2)A') vinoxy radicals, J. Phys. Chem. A, 1999, 103, 46, 9190-9194, https://doi.org/10.1021/jp992126s . [all data]

Jackson, Hiberty, et al., 1981
Jackson, R.L.; Hiberty, P.C.; Brauman, J.I., Threshold Resonances in the Electron Photodetachment spectrum of Acetaldehyde Anion. Evidence for a low-lying Dipole Supported State., J. Chem. Phys., 1981, 74, 7, 3705, https://doi.org/10.1063/1.441598 . [all data]

Zimmerman, Reed, et al., 1977
Zimmerman, A.H.; Reed, K.J.; Brauman, J.I., Photodetachment of electrons from enolate anions. Gas phase electron affinities of enolate radicals, J. Am. Chem. Soc., 1977, 99, 7203. [all data]

Ramsay, 1965
Ramsay, D.A., Electronic Spectra of Polyatomic Molecules---A Brief Survey, J. Chem. Phys., 1965, 43, 10, S18, https://doi.org/10.1063/1.1701486 . [all data]

Inoue and Akimoto, 1981
Inoue, G.; Akimoto, H., Laser-induced fluorescence of the C2H3O radical, J. Chem. Phys., 1981, 74, 1, 425, https://doi.org/10.1063/1.440848 . [all data]

Kleinermanns and Luntz, 1981
Kleinermanns, K.; Luntz, A.C., Laser-induced fluorescence of CH2CHO produced in the crossed molecular beam reactions of O(3P) with olefins, J. Phys. Chem., 1981, 85, 14, 1966, https://doi.org/10.1021/j150614a003 . [all data]

DiMauro, Heaven, et al., 1984
DiMauro, L.F.; Heaven, M.; Miller, T.A., Laser induced fluorescence study of the B 2A´´ --> X 2A´´ transition of the vinoxy radical in a supersonic free jet expansion, J. Chem. Phys., 1984, 81, 5, 2339, https://doi.org/10.1063/1.447932 . [all data]

Gejo, Takayanagi, et al., 1993
Gejo, T.; Takayanagi, M.; Kono, T.; Hanazaki, I., Chem. Lett, 1993, 2065. [all data]

Wan, Chen, et al., 1996
Wan, R.; Chen, X.; Wu, F.; Weiner, B.R., Observation of new vibronic transitions in the manifold of the CH2CHO radical, Chem. Phys. Lett., 1996, 260, 5-6, 539, https://doi.org/10.1016/0009-2614(96)00889-5 . [all data]

Osborn, Choi, et al., 1997
Osborn, D.L.; Choi, H.; Mordaunt, D.H.; Bise, R.T.; Neumark, D.M.; Rohlfing, C.M., Fast beam photodissociation spectroscopy and dynamics of the vinoxy radical, J. Chem. Phys., 1997, 106, 8, 3049, https://doi.org/10.1063/1.473419 . [all data]

Brock and Rohlfing, 1997
Brock, L.R.; Rohlfing, E.A., Spectroscopic studies of the B [sup 2]A[sup ´´]-X [sup 2]A[sup ´´] system of the jet-cooled vinoxy radical, J. Chem. Phys., 1997, 106, 24, 10048, https://doi.org/10.1063/1.474091 . [all data]

Nagai, Carter, et al., 2000
Nagai, H.; Carter, R.T.; Huber, J.R., Spectroscopy and dynamics of selected rotational levels in the state of the vinoxy radical, Chem. Phys. Lett., 2000, 331, 5-6, 425, https://doi.org/10.1016/S0009-2614(00)01199-4 . [all data]

Hunziker, Kneppe, et al., 1981
Hunziker, H.E.; Kneppe, H.; Wendt, H.R., Photochemical modulation spectroscopy of oxygen atom reactions with olefins, J. Photochem., 1981, 17, 2, 377, https://doi.org/10.1016/0047-2670(81)85380-4 . [all data]

Alconcel, Deyerl, et al., 1999, 2
Alconcel, L.S.; Deyerl, H.-J.; Zengin, V.; Continetti, R.E., Structure and Energetics of Vinoxide and the X(, J. Phys. Chem. A, 1999, 103, 46, 9190, https://doi.org/10.1021/jp992126s . [all data]

Yacovitch, Garand, et al., 2009
Yacovitch, T.I.; Garand, E.; Neumark, D.M., Slow photoelectron velocity-map imaging spectroscopy of the vinoxide anion, J. Chem. Phys., 2009, 130, 24, 244309, https://doi.org/10.1063/1.3157208 . [all data]

Thomas, Chhantyal-Pun, et al., 2010
Thomas, P.S.; Chhantyal-Pun, R.; Kline, N.D.; Miller, T.A., The A-X absorption of vinoxy radical revisited: Normal and Herzberg--Teller bands observed via cavity ringdown spectroscopy, J. Chem. Phys., 2010, 132, 11, 114302, https://doi.org/10.1063/1.3352976 . [all data]

Utkin, Han, et al., 2003
Utkin, Yu.G.; Han, J.-X.; Sun, F.; Chen, H.-B.; Scott, G.; Curl, R.F., High-resolution jet-cooled and room temperature infrared spectra of the «nu»[sub 3] CH stretch of vinoxy radical, J. Chem. Phys., 2003, 118, 23, 10470, https://doi.org/10.1063/1.1573634 . [all data]

Jacox, 1982
Jacox, M.E., The reaction of F atoms with acetaldehyde and ethylene oxide. Vibrational spectra of the CH3CO and CH2CHO free radicals trapped in solid argon, Chem. Phys., 1982, 69, 3, 407, https://doi.org/10.1016/0301-0104(82)88079-8 . [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, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [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]

Endo, Saito, et al., 1985
Endo, Y.; Saito, S.; Hirota, E., The microwave spectrum of the vinoxy radical, J. Chem. Phys., 1985, 83, 5, 2026, https://doi.org/10.1063/1.449345 . [all data]

Endo and Hirota, 1988
Endo, Y.; Hirota, E., The submillimeter-wave spectrum of the deuterated vinoxy radical, CD2CDO, J. Mol. Spectrosc., 1988, 127, 2, 535, https://doi.org/10.1016/0022-2852(88)90140-3 . [all data]

Barnhard, He, et al., 1996
Barnhard, K.I.; He, M.; Weiner, B.R., Excited-State Dynamics of CH, J. Phys. Chem., 1996, 100, 8, 2784, https://doi.org/10.1021/jp952457e . [all data]

Hansen, Mader, et al., 2001
Hansen, N.; Mader, H.; Temps, F., Rotational Transitions of the CH2CHO Radical Detected by Pulsed Laser Photolysis--Molecular Beam--Fourier-Transform Microwave Spectroscopy, J. Mol. Spectrosc., 2001, 209, 2, 278, https://doi.org/10.1006/jmsp.2001.8431 . [all data]


Notes

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