Carbonyl fluoride

Formula: CFO
Molecular weight: 47.0085
CAS Registry Number: 1871-24-5
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Data at other public NIST sites:
- Gas Phase Kinetics Database
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Gas phase thermochemistry data

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

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-40.999	kcal/mol	Review	Chase, 1998	Data last reviewed in December, 1965
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	59.388	cal/mol*K	Review	Chase, 1998	Data last reviewed in December, 1965

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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View table.

Temperature (K)	298. to 1200.	1200. to 6000.
A	5.983600	13.55670
B	13.74040	0.189250
C	-9.621590	-0.037052
D	2.502161	0.002501
E	0.001096	-1.151841
F	-43.31109	-47.82770
G	62.94381	71.96291
H	-41.00000	-41.00000
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in December, 1965	Data last reviewed in December, 1965

Gas phase ion energetics data

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

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
Δ_fH°_{(+) ion}	178.1 ± 2.3	kcal/mol	N/A	N/A
Quantity	Value	Units	Method	Reference	Comment
Δ_fH_{(+) ion,0K}	178.0 ± 2.0	kcal/mol	N/A	N/A

Electron affinity determinations

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

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.30 ± 0.10	DER	Buckley, Johnson, et al., 1995	LL
≤9.7	PI	Buckley, Johnson, et al., 1995	LL
8.76 ± 0.32	PE	Dyke, Jonathan, et al., 1981	LLK
11.26 ± 0.01	PE	Buckley, Johnson, et al., 1995	Vertical value; LL
11.16 ± 0.03	PI	Buckley, Johnson, et al., 1995	Vertical value; LL

Vibrational and/or electronic energy levels

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Data compiled by: Marilyn E. Jacox

State: B

Energy (cm^-1)		Med.	Transition	λ_min (nm)	λ_max (nm)	References


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

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	λ_min (nm)	λ_max (nm)	References


T_o = 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
T_o = 24000	L	gas				Maricq, Szente, et al., 1994
T_o = 29586	U	Ar	B-X	284	338	Jacox, 1980
T_o = 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


Π	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
Σ⁺	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

Medium

Strong

Very strong

(1/2)(2ν)

Lower bound

Upper bound

Tentative assignment or approximate value

Energy 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, 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]

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 ν1 and ν2 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

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

Symbols used in this document:

EA	Electron affinity
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
Δ_fH_{(+) ion,0K}	Enthalpy of formation of positive ion at 0K
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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