Hydronium cation

Formula: H₃O⁺
Molecular weight: 19.0227
IUPAC Standard InChI: InChI=1S/H2O/h1H2/p+1
IUPAC Standard InChIKey: XLYOFNOQVPJJNP-UHFFFAOYSA-O
CAS Registry Number: 13968-08-6
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.
Species with the same structure:
- Hydroxyl cation
Information on this page:
Other data available:
- Reaction thermochemistry data: reactions 1 to 50, reactions 51 to 51
- Ion clustering data
Data at other public NIST sites:
- Electron-Impact Ionization Cross Sections (on physics web site)
Options:
- Switch to SI units

Gas phase thermochemistry data

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

Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	45.949	cal/mol*K	Review	Chase, 1998	Data last reviewed in June, 1966

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, References, Notes

Data compiled by: Marilyn E. Jacox

State: X

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


a₁	1	OH stretch	3491.17	I	gas	LD	Tang and Oka, 1999
	1	OH stretch	3389.66	I	gas	LD	Tang and Oka, 1999
	1	OH stretch	3490	T H	gas	PF	Okumura, Yeh, et al., 1990
	2	Umbrella	954.40	I	gas	DL	Haese and Oka, 1984 Lemoine and Destombes, 1984 Davies, Hamilton, et al., 1985 Liu, Haese, et al., 1985 Zheng, Wang, et al., 2007
	2	Umbrella	525.82	I	gas	DL	Davies, Hamilton, et al., 1985 Liu and Oka, 1985 Liu, Haese, et al., 1985
		(H₂)H-O stretch	3120	H	gas	PF	Okumura, Yeh, et al., 1990
e	3	OH stretch	3535.56	I	gas	CC	Begemann, Gudeman, et al., 1983 Begemann and Saykally, 1985 Stahn, Solka, et al., 1987 Ho, Pursell, et al., 1991
	3	OH stretch	3518.95	I	gas	CC	Begemann, Gudeman, et al., 1983 Begemann and Saykally, 1985 Stahn, Solka, et al., 1987 Keim, Polak, et al., 1990 Ho, Pursell, et al., 1991
	3	OH stretch	3560	H	gas	PF	Okumura, Yeh, et al., 1990
	3	OH stretch	3550	H	gas	PF	Okumura, Yeh, et al., 1990
	4	Deformation	1625.95	I	gas	DL	Grubele, Polak, et al., 1987
	4	Deformation	1638.53	I	gas	DL	Grubele, Polak, et al., 1987

Additional references: Jacox, 1994, page 129; Jacox, 2003, page 160; Sears, Bunker, et al., 1985; Liu, Oka, et al., 1986; Verhoeve, Versluis, et al., 1989; Petek, Nesbitt, et al., 1990; Uy, White, et al., 1997; Araki, Ozeki, et al., 1998; Araki, Ozeki, et al., 1999; Dong, Uy, et al., 2005; Dong and Nesbitt, 2006; Furuya, Saito, et al., 2007; Furuya and Saito, 2008

Notes

(1/2)(2ν)

Component of an inversion doublet

Tentative assignment or approximate value

References

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, Notes

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Tang and Oka, 1999
Tang, J.; Oka, T., Infrared Spectroscopy of H3O+: The ν1 Fundamental Band, J. Mol. Spectrosc., 1999, 196, 1, 120, https://doi.org/10.1006/jmsp.1999.7844 . [all data]

Okumura, Yeh, et al., 1990
Okumura, M.; Yeh, L.I.; Myers, J.D.; Lee, Y.T., Infrared Spectra of the Solvated Hydronium Ion: Vibrational Predissociation Spectroscopy of Mass-Selected H3O+.(H2O)n.(H2)m, J. Phys. Chem., 1990, 94, 9, 3416, https://doi.org/10.1021/j100372a014 . [all data]

Haese and Oka, 1984
Haese, N.N.; Oka, T., Observation of the ν2 (1-←0+) inversion mode band in H3O+ by high resolution infrared spectroscopy, J. Chem. Phys., 1984, 80, 1, 572, https://doi.org/10.1063/1.446436 . [all data]

Lemoine and Destombes, 1984
Lemoine, B.; Destombes, J.L., Infrared spectroscopy of molecular ions in a magnetically confined glow discharge, Chem. Phys. Lett., 1984, 111, 3, 284, https://doi.org/10.1016/0009-2614(84)85507-4 . [all data]

Davies, Hamilton, et al., 1985
Davies, P.B.; Hamilton, P.A.; Johnson, S.A., Infrared laser spectroscopy of H_3O^+ between 510 and 1150 cm^-1, J. Opt. Soc. Am. B, 1985, 2, 5, 794, https://doi.org/10.1364/JOSAB.2.000794 . [all data]

Liu, Haese, et al., 1985
Liu, D.-J.; Haese, N.N.; Oka, T., Infrared spectrum of the ν2 vibration-inversion band of H3O+, J. Chem. Phys., 1985, 82, 12, 5368, https://doi.org/10.1063/1.448620 . [all data]

Zheng, Wang, et al., 2007
Zheng, R.; Wang, R.-B.; Li, S.; Huang, G.-M.; Duan, C.-X., Extended Measurement of the, Chin. Phys. Lett., 2007, 24, 9, 2569, https://doi.org/10.1088/0256-307X/24/9/029 . [all data]

Liu and Oka, 1985
Liu, D.-J.; Oka, T., Experimental Determination of the Ground-State Inversion Splitting in H_{3}O^{+}, Phys. Rev. Lett., 1985, 54, 16, 1787, https://doi.org/10.1103/PhysRevLett.54.1787 . [all data]

Begemann, Gudeman, et al., 1983
Begemann, M.H.; Gudeman, C.S.; Pfaff, J.; Saykally, R., Detection of the Hydronium Ion (H_{3}O^{+}) by High-Resolution Infrared Spectroscopy, Phys. Rev. Lett., 1983, 51, 7, 554, https://doi.org/10.1103/PhysRevLett.51.554 . [all data]

Begemann and Saykally, 1985
Begemann, M.H.; Saykally, R.J., A study of the structure and dynamics of the hydronium ion by high-resolution infrared laser spectroscopy. I. The ν3 band of H3 16O+, J. Chem. Phys., 1985, 82, 8, 3570, https://doi.org/10.1063/1.448914 . [all data]

Stahn, Solka, et al., 1987
Stahn, A.; Solka, H.; Adams, H.; Urban, W., The, Mol. Phys., 1987, 60, 1, 121, https://doi.org/10.1080/00268978700100091 . [all data]

Ho, Pursell, et al., 1991
Ho, W.C.; Pursell, C.J.; Oka, T., Infrared spectroscopy in an H2«58872»O2«58872»He discharge: H3O+, J. Mol. Spectrosc., 1991, 149, 2, 530, https://doi.org/10.1016/0022-2852(91)90308-W . [all data]

Keim, Polak, et al., 1990
Keim, E.R.; Polak, M.L.; Owrutsky, J.C.; Coe, J.V.; Saykally, R.J., Absolute infrared vibrational band intensities of molecular ions determined by direct laser absorption spectroscopy in fast ion beams, J. Chem. Phys., 1990, 93, 5, 3111, https://doi.org/10.1063/1.458845 . [all data]

Grubele, Polak, et al., 1987
Grubele, M.; Polak, M.; Saykally, R.J., A study of the structure and dynamics of the hydronium ion by high resolution infrared laser spectroscopy. II. The ν4 perpendicular bending mode of H3 16O+, J. Chem. Phys., 1987, 87, 6, 3347, https://doi.org/10.1063/1.453029 . [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]

Sears, Bunker, et al., 1985
Sears, T.J.; Bunker, P.R.; Davies, P.B.; Johnson, S.A.; Spirko, V., Diode laser absorption spectroscopy of D3O+: Determination of the equilibrium structure and potential function of the oxonium ion, J. Chem. Phys., 1985, 83, 6, 2676, https://doi.org/10.1063/1.449270 . [all data]

Liu, Oka, et al., 1986
Liu, D.-J.; Oka, T.; Sears, T.J., The calculated ν2 (inversion) spectrum of H3O+, J. Chem. Phys., 1986, 84, 3, 1312, https://doi.org/10.1063/1.450522 . [all data]

Verhoeve, Versluis, et al., 1989
Verhoeve, P.; Versluis, M.; Ter Meulen, J.J.; Meerts, W.L.; Dymanus, A., Far infrared laser sideband spectroscopy of H3O+: the pure inversion spectrum around 55 cm-1, Chem. Phys. Lett., 1989, 161, 3, 195, https://doi.org/10.1016/S0009-2614(89)87059-9 . [all data]

Petek, Nesbitt, et al., 1990
Petek, H.; Nesbitt, D.J.; Owrutsky, J.C.; Gudeman, C.S.; Yang, X.; Harris, D.O.; Moore, C.B.; Saykally, R.J., A study of the structure and dynamics of the hydronium ion by high resolution infrared laser spectroscopy. III. The ν3 band of D3O+, J. Chem. Phys., 1990, 92, 6, 3257, https://doi.org/10.1063/1.457884 . [all data]

Uy, White, et al., 1997
Uy, D.; White, E.T.; Oka, T., Observation of Δ|k - l| = 3 Transitions in the ν3Band of H3O+, J. Mol. Spectrosc., 1997, 183, 2, 240, https://doi.org/10.1006/jmsp.1997.7270 . [all data]

Araki, Ozeki, et al., 1998
Araki, M.; Ozeki, H.; Saito, S., Experimental determination of the ground-state inversion splitting in D[sub 3]O[sup +] by microwave spectroscopy, J. Chem. Phys., 1998, 198, 14, 5707, https://doi.org/10.1063/1.477191 . [all data]

Araki, Ozeki, et al., 1999
Araki, M.; Ozeki, H.; Saito, S., Microwave spectrum of the inversion---rotation transitions of the D, Mol. Phys., 1999, 97, 1-2, 177, https://doi.org/10.1080/00268979909482820 . [all data]

Dong, Uy, et al., 2005
Dong, F.; Uy, D.; Davis, S.; Child, M.; Nesbitt, D.J., Supersonically cooled hydronium ions in a slit-jet discharge: High-resolution infrared spectroscopy and tunneling dynamics of HD[sub 2]O[sup +], J. Chem. Phys., 2005, 122, 22, 224301, https://doi.org/10.1063/1.1924699 . [all data]

Dong and Nesbitt, 2006
Dong, F.; Nesbitt, D.J., Jet cooled spectroscopy of H[sub 2]DO[sup +]: Barrier heights and isotope-dependent tunneling dynamics from H[sub 3]O[sup +] to D[sub 3]O[sup +], J. Chem. Phys., 2006, 125, 14, 144311, https://doi.org/10.1063/1.2338520 . [all data]

Furuya, Saito, et al., 2007
Furuya, T.; Saito, S.; Araki, M., Microwave spectrum of the H[sub 2]DO[sup +] ion: Inversion-rotation transitions and inversion splitting, J. Chem. Phys., 2007, 127, 24, 244314, https://doi.org/10.1063/1.2813352 . [all data]

Furuya and Saito, 2008
Furuya, T.; Saito, S., Microwave spectrum of the HD[sub 2]O[sup +] ion: Inversion-rotation transitions and inversion splitting, J. Chem. Phys., 2008, 128, 3, 034311, https://doi.org/10.1063/1.2822284 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References

Symbols used in this document:

S°_{gas,1 bar} Entropy of gas at standard conditions (1 bar)
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.