Hydrogen peroxide

• Formula: H₂O₂
• Molecular weight: 34.0147
• IUPAC Standard InChI: InChI=1S/H2O2/c1-2/h1-2H Copy

  
• IUPAC Standard InChIKey: MHAJPDPJQMAIIY-UHFFFAOYSA-N Copy
• CAS Registry Number: 7722-84-1
• Chemical structure:
  This structure is also available as a 2d Mol file
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Ion clustering data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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.

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
    C_p = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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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
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

HO₂^- +  =

By formula: HO₂^- + H⁺ = H₂O₂

IR Spectrum

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Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

• liquid; Bruker Tensor 37 FTIR
  0.48207762, 0.48211176, 0.71088936 cm^-1 resolution

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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:   ?

State:   X

Additional references: Jacox, 1994, page 153; Jacox, 1998, page 229; Jacox, 2003, page 177; Oelfke and Gordy, 1969; Helminger, Bowman, et al., 1981; Bowman, De Lucia, et al., 1981; Hillman, 1982; Pelz, Yamada, et al., 1993; Petkie, Goyette, et al., 1995

Notes

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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.

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

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]

Ashmore and Burgess, 1977
Ashmore, F.S.; Burgess, A.R., Study of Some Medium Size Alcohols and Hydroperoxides by Photoelectron Spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1247. [all data]

Brown, 1975
Brown, R.S., A photoelectron investigation of the peroxide bond, Can. J. Chem., 1975, 53, 3439. [all data]

Foner and Hudson, 1962
Foner, S.N.; Hudson, R.L., Ionization and dissociation of hydrogen peroxide by electron impact, J. Chem. Phys., 1962, 36, 2676. [all data]

Lindeman and Guffy, 1958
Lindeman, L.P.; Guffy, J.C., Determination of the O-O bond energy in hydrogen peroxide by electron impact, J. Chem. Phys., 1958, 29, 247. [all data]

Osafune and Kimura, 1974
Osafune, K.; Kimura, K., Photoelectron spectroscopic study of hydrogen peroxide, Chem. Phys. Lett., 1974, 25, 47. [all data]

Foner and Hudson, 1962, 2
Foner, S.N.; Hudson, R.L., Mass spectrometry of the HO₂ free radical, J. Chem. Phys., 1962, 36, 2681. [all data]

Ramond, Blanksby, et al., 2002
Ramond, T.M.; Blanksby, S.J.; Kato, S.; Bierbaum, V.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C.; Elliso, Heat of formation of the hydroperoxyl radical HOO via negative ion studies, J. Phys. Chem. A, 2002, 106, 42, 9641-9647, https://doi.org/10.1021/jp014614h . [all data]

Bierbaum, Schmidt, et al., 1981
Bierbaum, V.M.; Schmidt, R.J.; DePuy, C.H.; Mead, R.H.; Schulz, P.A.; Lineberger, W.C., Reactions of carbanions with triplet and singlet molecular oxygen, J. Am. Chem. Soc., 1981, 103, 6262. [all data]

Urey, Dawsey, et al., 1929
Urey, H.C.; Dawsey, L.H.; Rice, F.O., None, J. Am. Chem. Soc., 1929, 51, 5, 1371, https://doi.org/10.1021/ja01380a011 . [all data]

Holt, McLane, et al., 1948
Holt, R.B.; McLane, C.K.; Oldenberg, O., Erratum: Ultraviolet Absorption Spectrum of Hydrogen Peroxide, J. Chem. Phys., 1948, 16, 6, 638, https://doi.org/10.1063/1.1746965 . [all data]

Schurgers and Welge, 1968
Schurgers, M.; Welge, K.H., Z. Naturforsch., 1968, 23A, 1508. [all data]

Lin, Rohatgi, et al., 1978
Lin, C.L.; Rohatgi, N.K.; DeMore, W.B., Ultraviolet absorption cross sections of hydrogen peroxide, Geophys. Res. Lett., 1978, 5, 2, 113, https://doi.org/10.1029/GL005i002p00113 . [all data]

Kahan, Washenfelder, et al., 2012
Kahan, T.F.; Washenfelder, R.A.; Vaida, V.; Brown, S.S., Cavity-Enhanced Measurements of Hydrogen Peroxide Absorption Cross Sections from 353 to 410 nm, J. Phys. Chem. A, 2012, 116, 24, 5941, https://doi.org/10.1021/jp2104616 . [all data]

Bain and Giguere, 1955
Bain, O.; Giguere, P.A., HYDROGEN PEROXIDE AND ITS ANALOGUES: VI. INFRARED SPECTRA OF H, Can. J. Chem., 1955, 33, 3, 527, https://doi.org/10.1139/v55-063 . [all data]

Redington, Olson, et al., 1962
Redington, R.L.; Olson, W.B.; Cross, P.C., Studies of Hydrogen Peroxide: The Infrared Spectrum and the Internal Rotation Problem, J. Chem. Phys., 1962, 36, 5, 1311, https://doi.org/10.1063/1.1732733 . [all data]

Giguere and Srinivasan, 1974
Giguere, P.A.; Srinivasan, T.K.K., A Raman study of H2O2 and D2O2 vapor, J. Raman Spectrosc., 1974, 2, 2, 125, https://doi.org/10.1002/jrs.1250020203 . [all data]

Olson, Hunt, et al., 1988
Olson, W.B.; Hunt, R.H.; Young, B.W.; Maki, A.G.; Brault, J.W., Rotational constants of the lowest torsional component (0G) of the ground state and lowest torsional component (1G) of the first excited torsional state of hydrogen peroxide, J. Mol. Spectrosc., 1988, 127, 1, 12, https://doi.org/10.1016/0022-2852(88)90004-5 . [all data]

Raston, Knapp, et al., 2011
Raston, P.L.; Knapp, C.J.; Jager, W., Rotovibrational spectroscopy of hydrogen peroxide embedded in superfluid helium nanodroplets, Phys. Chem. Chem. Phys., 2011, 13, 42, 18789, https://doi.org/10.1039/c1cp21348b . [all data]

Giguere and Srinivasan, 1975
Giguere, P.A.; Srinivasan, T.K.K., Raman study of matrix isolated H2O2 and D2O2, Chem. Phys. Lett., 1975, 33, 3, 479, https://doi.org/10.1016/0009-2614(75)85756-3 . [all data]

Camy-Peyret, Flaud, et al., 1992
Camy-Peyret, C.; Flaud, J.-M.; Johns, J.W.C.; Noel, M., Torsion-vibration interaction in H2O2: First high-resolution observation of ν3, J. Mol. Spectrosc., 1992, 155, 1, 84, https://doi.org/10.1016/0022-2852(92)90550-8 . [all data]

Hunt, Leacock, et al., 1965
Hunt, R.H.; Leacock, R.A.; Peters, C.W.; Hecht, K.T., Internal-Rotation in Hydrogen Peroxide: The Far-Infrared Spectrum and the Determination of the Hindering Potential, J. Chem. Phys., 1965, 42, 6, 1931, https://doi.org/10.1063/1.1696228 . [all data]

Masset, Lechuga-Fossat, et al., 1988
Masset, F.; Lechuga-Fossat, L.; Flaud, J.-M., et al., The far infrared spectrum of H2O2 observed and calculated rotational levels of the torsional states : (n, τ) = (0, 1), (0, 3) and (1, 1), J. Phys. France, 1988, 49, 11, 1901, https://doi.org/10.1051/jphys:0198800490110190100 . [all data]

Flaud, Camy-Peyret, et al., 1989
Flaud, J.-M.; Camy-Peyret, C.; Johns, J.W.C.; Carli, B., The far infrared spectrum of H2O2. First observation of the staggering of the levels and determination of the cis barrier, J. Chem. Phys., 1989, 91, 3, 1504, https://doi.org/10.1063/1.457110 . [all data]

Lannon, Verderame, et al., 1971
Lannon, J.A.; Verderame, F.D.; Anderson, R.W., Jr., Infrared Spectrum of Solid and Matrix-Isolated H2O2 and D2O2, J. Chem. Phys., 1971, 54, 5, 2212, https://doi.org/10.1063/1.1675155 . [all data]

Catalano and Sanborn, 1963
Catalano, E.; Sanborn, R.H., On the Infrared Spectrum of Hydrogen Peroxide Matrix-Isolation Studies of the System H2O2:N2 (II), J. Chem. Phys., 1963, 38, 9, 2273, https://doi.org/10.1063/1.1733960 . [all data]

Cook, Hunt, et al., 1995
Cook, W.B.; Hunt, R.H.; Shelton, W.N.; Flaherty, F.A., Torsion-Rotation Energy Levels, Hindering Potential, and Inertial Parameters of the First Excited Vibrational State of the Antisymmetric O-H Stretch in Hydrogen Peroxide, J. Mol. Spectrosc., 1995, 171, 1, 91, https://doi.org/10.1006/jmsp.1995.1104 . [all data]

Pettersson, Tuominen, et al., 1997
Pettersson, M.; Tuominen, S.; Rasanen, M., IR Spectroscopic Study of H, J. Phys. Chem. A, 1997, 101, 6, 1166, https://doi.org/10.1021/jp962946u . [all data]

Hillman, Jennings, et al., 1986
Hillman, J.J.; Jennings, D.E.; Olson, W.B.; Goldman, A., High-resolution infrared spectrum of hydrogen peroxide: The ν6 fundamental band, J. Mol. Spectrosc., 1986, 117, 1, 46, https://doi.org/10.1016/0022-2852(86)90091-3 . [all data]

Klee, Winnewisser, et al., 1999
Klee, S.; Winnewisser, M.; Perrin, A.; Flaud, J.-M., Absolute Line Intensities for the ν6Band of H2O2, J. Mol. Spectrosc., 1999, 195, 1, 154, https://doi.org/10.1006/jmsp.1999.7807 . [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]

Oelfke and Gordy, 1969
Oelfke, W.C.; Gordy, W., Millimeter-Wave Spectrum of Hydrogen Peroxide, J. Chem. Phys., 1969, 51, 12, 5336, https://doi.org/10.1063/1.1671954 . [all data]

Helminger, Bowman, et al., 1981
Helminger, P.; Bowman, W.C.; De Lucia, F.C., A study of the rotational-torsional spectrum of hydrogen peroxide between 80 and 700 GHz, J. Mol. Spectrosc., 1981, 85, 1, 120, https://doi.org/10.1016/0022-2852(81)90314-3 . [all data]

Bowman, De Lucia, et al., 1981
Bowman, W.C.; De Lucia, F.C.; Helminger, P., The higher K-1 states of hydrogen peroxide, J. Mol. Spectrosc., 1981, 87, 2, 571, https://doi.org/10.1016/0022-2852(81)90427-6 . [all data]

Hillman, 1982
Hillman, J.J., On the submillimeter spectrum of hydrogen peroxide, J. Mol. Spectrosc., 1982, 95, 1, 236, https://doi.org/10.1016/0022-2852(82)90250-8 . [all data]

Pelz, Yamada, et al., 1993
Pelz, G.; Yamada, K.M.T.; Winnewisser, G., Torsional Dependence of the Effective Rotational Constants of H2O2 and H2S2, J. Mol. Spectrosc., 1993, 159, 2, 507, https://doi.org/10.1006/jmsp.1993.1146 . [all data]

Petkie, Goyette, et al., 1995
Petkie, D.T.; Goyette, T.M.; Holton, J.J.; De Lucia, F.C.; Helminger, P., Millimeter/Submillimeter-Wave Spectrum of the First Excited Torsional State in HOOH, J. Mol. Spectrosc., 1995, 171, 1, 145, https://doi.org/10.1006/jmsp.1995.1108 . [all data]

Notes

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

• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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