Chlorofluoromethylene

Formula: CClF
Molecular weight: 66.462
IUPAC Standard InChI: InChI=1S/CClF/c2-1-3
IUPAC Standard InChIKey: KYKAJFCTULSVSH-UHFFFAOYSA-N
CAS Registry Number: 1691-88-9
Chemical structure:
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Gas phase ion energetics data

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Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to CClF⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	184.6	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	176.9	kcal/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
12. ± 1.	DER	Langford and Harris, 1990	LL
10.7	DER	Lias, Bartmess, et al., 1988	LL
10.62	DER	Lias, Karpas, et al., 1985	LBLHLM

Vibrational and/or electronic energy levels

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Data compiled by: Marilyn E. Jacox

State: A

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


T_o = 25284.0	gas	A-X	342	466	Bialkowski, King, et al., 1979
					Xiang, 1988
					Schlachta, Lask, et al., 1991
					Karolczak, Joo, et al., 1993
					Guss, Votava, et al., 2001
T_o = 24983	Ar	A-X	340	667	Smith, Milligan, et al., 1971
					Tevault and Andrews, 1975
					Bondybey and English, 1977

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


a'	1	CF stretch	1229 ± 2	w	gas	LF	Guss, Votava, et al., 2001
	2	Bend	391		gas	LF	Bialkowski, King, et al., 1979 Schlachta, Lask, et al., 1991 Karolczak, Joo, et al., 1993 Guss, Votava, et al., 2001
	2	Bend	392 ± 1		Ar	LF	Bondybey and English, 1977
	3	CCl stretch	713		gas	LF	Schlachta, Lask, et al., 1991 Karolczak, Joo, et al., 1993 Guss, Votava, et al., 2001
	3	CCl stretch	712 ± 2		Ar	LF	Bondybey and English, 1977

State: X

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


a'	1	CF stretch	1154		gas	LF	Bialkowski, King, et al., 1979 Xiang, 1988 Schlachta, Lask, et al., 1991 Karolczak, Joo, et al., 1993 Guss, Votava, et al., 2001
	1	CF stretch	1146	vs	Ar	IR	Smith, Milligan, et al., 1971
	2	Bend	447		gas	LF	Bialkowski, King, et al., 1979 Xiang, 1988 Schlachta, Lask, et al., 1991 Karolczak, Joo, et al., 1993 Guss, Votava, et al., 2001
	2	Bend	442		Ar	LF	Tevault and Andrews, 1975 Bondybey and English, 1977
	3	CCl stretch	753		gas	LF	Bialkowski, King, et al., 1979 Xiang, 1988 Schlachta, Lask, et al., 1991 Karolczak, Joo, et al., 1993 Guss, Votava, et al., 2001
	3	CCl stretch	742	s	Ar	IR	Smith, Milligan, et al., 1971

Additional references: Jacox, 1994, page 98; Jacox, 2003, page 138; Huie, Long, et al., 1977; Tiee, Wampler, et al., 1979; Ibuki, Hiraya, et al., 1989

Notes

Weak

Strong

Very strong

Energy separation between the v = 0 levels of the excited and electronic ground states.

References

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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]

Langford and Harris, 1990
Langford, M.L.; Harris, F.M., Experimental determination of the energies required to ionize the ions CFCl⁺, CFBr⁺, CClBr⁺, CF₂Cl⁺, CF₂Br⁺, CCl₂F⁺, CBr₂F⁺, and CBr₂Cl⁺, Int. J. Mass Spectrom. Ion Phys., 1990, 96, 111. [all data]

Lias, Bartmess, et al., 1988
Lias, S.G.; Bartmess, J.E.; Liebman, J.F.; Holmes, J.L.; Levin, R.D.; Mallard, W.G., Gas-phase ion and neutral thermochemistry, J. Phys. Chem. Ref. Data, Suppl. 1, 1988, 17, 1-861. [all data]

Lias, Karpas, et al., 1985
Lias, S.G.; Karpas, Z.; Liebman, J.F., Halomethylenes: Effects of halogen substitution on absolute heats of formation, J. Am. Chem. Soc., 1985, 107, 6089. [all data]

Bialkowski, King, et al., 1979
Bialkowski, S.E.; King, D.S.; Stephenson, J.C., The gas phase laser induced fluorescence spectroscopy of chlorofluoromethylene, J. Chem. Phys., 1979, 71, 10, 4010, https://doi.org/10.1063/1.438167 . [all data]

Xiang, 1988
Xiang, T.-X., Infrared laser dissociation of CF2CFCl in a molecular beam: Spectroscopy and energy distribution, and relaxation of CFCl radical, Chem. Phys. Lett., 1988, 147, 2-3, 183, https://doi.org/10.1016/0009-2614(88)85080-2 . [all data]

Schlachta, Lask, et al., 1991
Schlachta, R.; Lask, G.M.; Bondybey, V.E., J. Chem. Soc., 1991, Faraday Trans. 87, 2407. [all data]

Karolczak, Joo, et al., 1993
Karolczak, J.; Joo, D.L.; Clouthier, D.J., The electronic spectrum of chlorofluorocarbene, J. Chem. Phys., 1993, 99, 3, 1447, https://doi.org/10.1063/1.465313 . [all data]

Guss, Votava, et al., 2001
Guss, J.S.; Votava, O.; Kable, S.H., Electronic spectroscopy of jet-cooled CFCl: Laser-induced fluorescence, dispersed fluorescence, lifetimes, and C--Cl dissociation barrier, J. Chem. Phys., 2001, 115, 24, 11118, https://doi.org/10.1063/1.1418732 . [all data]

Smith, Milligan, et al., 1971
Smith, C.E.; Milligan, D.E.; Jacox, M.E., Matrix-Isolation Study of the Vacuum-Ultraviolet Photolysis of Chlorofluoromethane. The Infrared and Ultraviolet Spectra of the Free Radical ClCF, J. Chem. Phys., 1971, 54, 7, 2780, https://doi.org/10.1063/1.1675257 . [all data]

Tevault and Andrews, 1975
Tevault, D.E.; Andrews, L., Ultraviolet laser-induced fluorescence spectrum of fluorochlorocarbene in solid argon, J. Mol. Spectrosc., 1975, 54, 1, 54, https://doi.org/10.1016/0022-2852(75)90007-7 . [all data]

Bondybey and English, 1977
Bondybey, V.E.; English, J.H., Spectroscopy of the ClCF radical in solid argon, J. Mol. Spectrosc., 1977, 68, 1, 89, https://doi.org/10.1016/0022-2852(77)90424-6 . [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, 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]

Huie, Long, et al., 1977
Huie, R.E.; Long, N.J.T.; Thrush, B.A., Laser induced fluorescence of CFCl and CCl2 in the gas phase, Chem. Phys. Lett., 1977, 51, 2, 197, https://doi.org/10.1016/0009-2614(77)80383-7 . [all data]

Tiee, Wampler, et al., 1979
Tiee, J.J.; Wampler, F.B.; Rice, W.W., Laser-induced fluorescence excitation spectra of CCl2 and CFCI radicals in the gas phase, Chem. Phys. Lett., 1979, 65, 3, 425, https://doi.org/10.1016/0009-2614(79)80264-X . [all data]

Ibuki, Hiraya, et al., 1989
Ibuki, T.; Hiraya, A.; Shobatake, K., Photochemistry of CCl3F and CCl2F2 in the 106--200 nm region, J. Chem. Phys., 1989, 90, 11, 6290, https://doi.org/10.1063/1.456345 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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