1,2-Propadiene-1,3-dione

• Formula: C₃O₂
• Molecular weight: 68.0309
• IUPAC Standard InChI: InChI=1S/C3O2/c4-2-1-3-5 Copy

  
• IUPAC Standard InChIKey: GNEVIACKFGQMHB-UHFFFAOYSA-N Copy
• CAS Registry Number: 504-64-3
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Carbon suboxide; Carbon oxide (C3O2); C3O2
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• Information on this page:
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
• Data at other public NIST sites:
  • Computational Chemistry Comparison and Benchmark Database
  • Gas Phase Kinetics Database
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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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman
B - John E. Bartmess

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, 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

Vibrational and/or electronic energy levels

Go To: Top, Gas phase ion energetics data, 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:   D_xh     Symmetry Number σ = 2

Source: Shimanouchi, 1972

Notes

References

Go To: Top, Gas phase ion energetics data, 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.

Oakes and Ellison, 1986
Oakes, J.M.; Ellison, G.B., Photoelectron spectroscopy of radical anions, Tetrahedron, 1986, 42, 6263. [all data]

Rabalais, Bergmark, et al., 1972
Rabalais, J.W.; Bergmark, T.; Werme, L.O.; Karlson, L.; Hussain, M.; Siebahn, K., The high-resolution electron spectrum of carbon suboxide in Electron Spectroscopy, ed. D.A. Shirley (North-Holland Pub. Co., Amsterdam), 1972, 425. [all data]

Baker and Turner, 1968
Baker, C.; Turner, D.W., The photoelectron spectrum and ionisation potentials of carbon suboxide, Chem. Commun., 1968, 400. [all data]

Kim and Roebber, 1966
Kim, H.H.; Roebber, J.L., Vacuum-ultraviolet absorption spectrum of carbon suboxide, J. Chem. Phys., 1966, 44, 1709. [all data]

Botter, 1963
Botter, R., Carbon sub-oxide, Advan. Mass Spectrom., 1963, 2, 540. [all data]

Chen and Holmes, 1994
Chen, H.; Holmes, J.L., The generation of OC₂O⁺ and OC₂O and a study of ionized OC₃O and C₂O by tandem mass spectrometry, Int. J. Mass Spectrom. Ion Processes, 1994, 133, 111. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]

Notes

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

• Symbols used in this document:
  

  AE	Appearance energy
  EA	Electron affinity

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