1,2-Propadiene-1,3-dione


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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-22.38kcal/molReviewChase, 1998Data last reviewed in June, 1968
Δfgas-23.38 ± 0.44kcal/molCcrKybett, Johnson, et al., 1965ALS
Quantity Value Units Method Reference Comment
gas,1 bar65.982cal/mol*KReviewChase, 1998Data last reviewed in June, 1968

Gas Phase Heat Capacity (Shomate Equation)

Cp° = 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
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 1200.1200. to 6000.
A 12.3882025.47230
B 19.617400.719032
C -10.73210-0.139989
D 2.1823100.009413
E -0.118302-2.884699
F -27.25189-36.62729
G 74.9174087.87349
H -22.38000-22.38000
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1968 Data last reviewed in June, 1968

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

EA (eV) Method Reference Comment
0.85 ± 0.15LPESOakes and Ellison, 1986B

Ionization energy determinations

IE (eV) Method Reference Comment
10.605PERabalais, Bergmark, et al., 1972LLK
10.60PEBaker and Turner, 1968RDSH
10.60 ± 0.03PIKim and Roebber, 1966RDSH
10.60SKim and Roebber, 1966RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+18.7 ± 0.32COEIBotter, 1963RDSH
CO+20.1 ± 0.3?EIBotter, 1963RDSH
C2+24.5 ± 0.7?EIBotter, 1963RDSH
C2O+14.7 ± 0.1COEIChen and Holmes, 1994LL
C2O+14.48 ± 0.05COEIChen and Holmes, 1994LL
C2O+15. ± 0.COEIBotter, 1963RDSH
C2O2+15.8?EIBotter, 1963RDSH
C3+29.8 ± 0.4?EIBotter, 1963RDSH
C3O+15.9 ± 0.3OEIBotter, 1963RDSH
O+25.8 ± 0.5?EIBotter, 1963RDSH

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 230

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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: Takehiko Shimanouchi

Symmetry:   Dxh     Symmetry Number σ = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

σg+ 1 CO s-str 2196  B  ia 2196.5 W gas
σg+ 2 CC s-str 786  B  ia 786.1 W p gas
σu+ 3 CO a-str 2258  B 2258 S gas
σu+ 4 CC a-str 1573  B 1573 S gas
πg 5 CCO bend 573  C  ia
πu 6 CCO bend 550  B 550 S gas 573.0 W gas
πu 7 CCC bend 61  B 61 gas

Source: Shimanouchi, 1972

Notes

SStrong
WWeak
iaInactive
pPolarized
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, 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.

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

Kybett, Johnson, et al., 1965
Kybett, B.D.; Johnson, G.K.; Barker, C.K.; Margrave, J.L., The heats of formation and polymerization of carbon suboxide, J. Phys. Chem., 1965, 69, 3603-3606. [all data]

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

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