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Carbonyl fluoride


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.

Quantity Value Units Method Reference Comment
Deltafgas-171.54kJ/molReviewChase, 1998Data last reviewed in December, 1965
Quantity Value Units Method Reference Comment
gas,1 bar248.48J/mol*KReviewChase, 1998Data last reviewed in December, 1965

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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1200.1200. - 6000.
A 25.0353856.72123
B 57.489830.791822
C -40.25673-0.155026
D 10.469040.010465
E 0.004584-4.819299
F -181.2136-200.1111
G 263.3569301.0928
H -171.5440-171.5440
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1965 Data last reviewed in December, 1965

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:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess

View reactions leading to CFO+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Deltaf(+) ion745.2 ± 9.6kJ/molN/AN/A 
Quantity Value Units Method Reference Comment
DeltafH(+) ion,0K744.8 ± 8.4kJ/molN/AN/A 

Electron affinity determinations

EA (eV) Method Reference Comment
2.90 ± 0.24D-EAKarpas and Klein, 1977From HCOF. G3MP2B3 calculations indicate an EA of ca. 2.3 eV, HOF(A-) 7 kcal/mol less stable.; B
3.30001EIAEHarland and Thynne, 1970From (CF3)2CO; B
3.02 ± 0.16R-AThynne and MacNeil, 1970From CF2O; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.30 ± 0.10DERBuckley, Johnson, et al., 1995LL
<=9.7PIBuckley, Johnson, et al., 1995LL
8.76 ± 0.32PEDyke, Jonathan, et al., 1981LLK
11.26 ± 0.01PEBuckley, Johnson, et al., 1995Vertical value; LL
11.16 ± 0.03PIBuckley, Johnson, et al., 1995Vertical value; LL

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: Marilyn E. Jacox

State:   B


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

To = 35741 U gas C-X 220 280 Wang and Jones, 1972
Maricq, Szente, et al., 1992
Maricq, Szente, et al., 1994
To = 35587 U Ar C-X 234 281 Jacox, 1980
To = 35211 U CO C-X 217 284 Milligan, Jacox, et al., 1965
Jacox, 1980


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

651 T gas AB Wang and Jones, 1972
Maricq, Szente, et al., 1992
Maricq, Szente, et al., 1994
650 T Ar AB Jacox, 1980
650 T CO AB Milligan, Jacox, et al., 1965
Jacox, 1980

State:   A


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

To = 27000 U gas B-X 280 455 Toby and Toby, 1981
Hancock and Heard, 1991
Maricq, Szente, et al., 1992
Maricq, Szente, et al., 1994
Howie, Lane, et al., 2000
To = 24000 L gas Maricq, Szente, et al., 1994
To = 29586 U Ar B-X 284 338 Jacox, 1980
To = 29516 U CO B-X 289 339 Milligan, Jacox, et al., 1965
Jacox, 1980


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

Pi 2 Bend 360 H T gas AB CR Maricq, Szente, et al., 1994
Howie, Lane, et al., 2000
2 Bend 350 H T Ar AB Jacox, 1980
2 Bend 350 H T CO AB Milligan, Jacox, et al., 1965
Jacox, 1980
Sigma+ 3 CF stretch 1080 T gas CR Howie, Lane, et al., 2000
3 CF stretch 1050 T Ar AB Jacox, 1980
3 CF stretch 1050 T CO AB Milligan, Jacox, et al., 1965
Jacox, 1980

State:   X


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

a' 1 CO stretch 1861.64 gas DL Nagai, Yamada, et al., 1981
1 CO stretch 1857 vs Ar IR Jacox, 1980
1 CO stretch 1855 vs CO IR Milligan, Jacox, et al., 1965
2 Bend 627.5 m Ar IR Jacox, 1980
2 Bend 626 m CO IR Milligan, Jacox, et al., 1965
3 CF stretch 1026.13 gas DL Nagai, Yamada, et al., 1981
3 CF stretch 1023 vs Ar IR Jacox, 1980
3 CF stretch 1018 s CO IR Milligan, Jacox, et al., 1965

Additional references: Jacox, 1994, page 90; Jacox, 1998, page 193; Jacox, 2003, page 134; Habara and Yamamoto, 2001; Habara, Maeda, et al., 2003

Notes

mMedium
sStrong
vsVery strong
H(1/2)(2nu)
LLower bound
UUpper bound
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Gas phase thermochemistry data, 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.

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

Karpas and Klein, 1977
Karpas, Z.; Klein, F.S., The gas phase ion chemistry of carbonyl compounds: Formyl fluoride and a binary mixture of H2CO-F2CO or H2CO-Cl2CO, Int. J. Mass Spectrom. Ion Phys., 1977, 24, 137. [all data]

Harland and Thynne, 1970
Harland, P.; Thynne, J.C.J., Positive and negative ion formation in hexafluoroacetone by electron impact, J. Phys. Chem., 1970, 74, 52. [all data]

Thynne and MacNeil, 1970
Thynne, J.C.J.; MacNeil, K.A.G., Ionisation and dissociation of carbonyl fluoride and trifluoromethyl hypofluorite by electron impact, Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 95. [all data]

Buckley, Johnson, et al., 1995
Buckley, T.J.; Johnson, R.D.; Huie, R.E.; Zhang, Z.; Kuo, S.C.; Klemm, R.B., Ionization energies, appearance energies, and thermochemistry of CF2O and FCO, J. Phys. Chem., 1995, 99, 4879. [all data]

Dyke, Jonathan, et al., 1981
Dyke, J.; Jonathan, N.; Morris, A.; Winter, M., First ionization potential of the FCO (X2A') radical studied using photoelectron spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1981, 77, 667. [all data]

Wang and Jones, 1972
Wang, D.K.W.; Jones, W.E., Flash photolytic production of the FCO radical in the gas phase, J. Photochem., 1972, 1, 2, 147, https://doi.org/10.1016/0047-2670(72)85002-0 . [all data]

Maricq, Szente, et al., 1992
Maricq, M.M.; Szente, J.J.; Khitrov, G.A.; Francisco, J.S., FCO: UV spectrum, self-reaction kinetics and chain reaction with F2, Chem. Phys. Lett., 1992, 199, 1-2, 71, https://doi.org/10.1016/0009-2614(92)80051-C . [all data]

Maricq, Szente, et al., 1994
Maricq, M.M.; Szente, J.J.; Su, Y.; Francisco, J.S., Ultraviolet spectroscopy of the B 2A' and C 2A' states of FCO, J. Chem. Phys., 1994, 100, 12, 8673, https://doi.org/10.1063/1.466722 . [all data]

Jacox, 1980
Jacox, M.E., The reaction of F atoms with CO in an argon matrix. Vibrational and electronic spectra of FCO, J. Mol. Spectrosc., 1980, 80, 2, 257, https://doi.org/10.1016/0022-2852(80)90138-1 . [all data]

Milligan, Jacox, et al., 1965
Milligan, D.E.; Jacox, M.E.; Bass, A.M.; Comeford, J.J.; Mann, D.E., Matrix-Isolation Study of the Reaction of F Atoms with CO. Infrared and Ultraviolet Spectra of the Free Radical FCO, J. Chem. Phys., 1965, 42, 9, 3187, https://doi.org/10.1063/1.1696398 . [all data]

Toby and Toby, 1981
Toby, S.; Toby, F.S., Emission from fluorooxomethyl in the reactions of ozone with fluoroethenes, J. Phys. Chem., 1981, 85, 26, 4071, https://doi.org/10.1021/j150626a024 . [all data]

Hancock and Heard, 1991
Hancock, G.; Heard, D.E., A search for the laser-induced fluorescence of the FCO(X2A´) radical, J. Photochem. Photobiol A: Chem., 1991, 60, 3, 265, https://doi.org/10.1016/1010-6030(91)90028-R . [all data]

Howie, Lane, et al., 2000
Howie, W.H.; Lane, I.C.; Orr-Ewing, A.J., The near ultraviolet spectrum of the FCO radical: Re-assignment of transitions and predissociation of the electronically excited state, J. Chem. Phys., 2000, 113, 17, 7237, https://doi.org/10.1063/1.1313541 . [all data]

Nagai, Yamada, et al., 1981
Nagai, K.; Yamada, C.; Endo, Y.; Hirota, E., Infrared diode laser spectroscopy of FCO: The «nu»1 and «nu»2 bands, J. Mol. Spectrosc., 1981, 90, 1, 249, https://doi.org/10.1016/0022-2852(81)90344-1 . [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]

Habara and Yamamoto, 2001
Habara, H.; Yamamoto, S., Microwave Spectrum of the FCO Radical in the 2A´ Electronic Ground State, J. Mol. Spectrosc., 2001, 207, 2, 238, https://doi.org/10.1006/jmsp.2001.8354 . [all data]

Habara, Maeda, et al., 2003
Habara, H.; Maeda, A.; Amano, T., Submillimeter-wave spectrum of the FCO radical, J. Mol. Spectrosc., 2003, 221, 1, 31, https://doi.org/10.1016/S0022-2852(03)00204-2 . [all data]


Notes

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