Thioformaldehyde

Formula: CH₂S
Molecular weight: 46.092
IUPAC Standard InChI: InChI=1S/CH2S/c1-2/h1H2
IUPAC Standard InChIKey: DBTDEFJAFBUGPP-UHFFFAOYSA-N
CAS Registry Number: 865-36-1
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Gas phase thermochemistry data

Go To: Top, Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	118. ± 8.4	kJ/mol	Ion	Ruscic and Berkowitz, 1993
Δ_fH°_gas	90. ± 8.	kJ/mol	Ion	Roy and McMahon, 1982	Appearance potential

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, References, Notes

Data compiled by: Marilyn E. Jacox

State: E

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


T_o = 55096	gas	E-X	181	182	Judge, Drury-Lessard, et al., 1978
					Drury and Moule, 1982

State: D

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


T_o = 53134	gas	D-X	188	189	Judge, Drury-Lessard, et al., 1978
					Drury and Moule, 1982

State: C

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


T_o = 47110.821 ± 0.009	gas	C-X	212	213	Callear, Connor, et al., 1969
					Judge, Drury-Lessard, et al., 1978
					Goetz, Moule, et al., 1981
					Drury and Moule, 1982

State: B

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


T_o = 45197	gas	B-X	185	215	Judge, Drury-Lessard, et al., 1978
					Drury, Lai, et al., 1982

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


a₁	3	CS stretch	476	gas	AB	Drury, Lai, et al., 1982
b₁	4	OPLA	363	gas	AB	Drury, Lai, et al., 1982

State: A

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


T_o = 16394.628 ± 0.004	gas	A-X	440	610	Judge and King, 1975
					Judge and King, 1979
					Judge and King, 1979, 2
					Clouthier, Ramsay, et al., 1983
					Dunlop, Karolczak, et al., 1991
					Clouthier, Huang, et al., 1994
					Fung and Ramsay, 1996
					Ulrich and Huttner, 2000

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


a₁	1	CH stretch	3033.4	gas	AB LF	Judge and King, 1979 Dunlop, Karolczak, et al., 1991
	2	CH₂ scissors	1334.5	gas	LF	Dunlop, Karolczak, et al., 1991
	3	CS stretch	819.7	gas	AB LF	Judge and King, 1975 Judge and King, 1979 Dunlop, Karolczak, et al., 1991
b₁	4	OPLA	370.3	gas	AB LF	Judge and King, 1979 Dunlop, Karolczak, et al., 1991 Clouthier, Huang, et al., 1994
b₂	5	CH stretch	3054.9	gas	LF	Dunlop, Karolczak, et al., 1991
	6	CH₂ rock	785.2	gas	LF	Dunlop, Karolczak, et al., 1991

State: a

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


T_o = 14507.38	gas	a-X	610	800	Judge and King, 1975
					Judge, Moule, et al., 1980
					Clouthier and Kerr, 1982
					Clouthier, Ramsay, et al., 1983
					Glinski, Getty, et al., 1985
					Dunlop, Karolczak, et al., 1991, 2
					Glinski, Taylor, et al., 1991

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


a₁	2	CH₂ scissors	1318.6	gas	AB LF	Judge, Moule, et al., 1980 Dunlop, Karolczak, et al., 1991, 2
	3	CS stretch	861.6	gas	AB LF	Judge, Moule, et al., 1980 Suzuki, Saito, et al., 1983
b₁	4	OPLA	326	gas	LF CL	Clouthier and Kerr, 1982 Jensen and Bunker, 1982 Glinski, Getty, et al., 1985 Glinski, Taylor, et al., 1991 Clouthier, Huang, et al., 1994
b₂	6	CH₂ rock	762.3	gas	LF	Suzuki, Saito, et al., 1983

State: X

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


a₁	1	CH stretch	2971.03		gas	IR	Johns and Olson, 1971 Turner, Halonen, et al., 1981
	1	CH stretch	2970	w	Ar	IR	Jacox and Milligan, 1975 Torres, Safarik, et al., 1982
	1	CH stretch	2973	w	N₂	IR	Jacox and Milligan, 1975
	2	CH₂ scissors	1455.50		gas	LF	Clouthier, Kerr, et al., 1981 McNaughton and Bruget, 1993
	2	CH₂ scissors	1447		Ar	IR	Torres, Safarik, et al., 1982
	3	CS stretch	1059.20		gas	LS IR	Bedwell and Duxbury, 1980 Turner, Halonen, et al., 1981 Flaud, Lafferty, et al., 2008
	3	CS stretch	1063	w	Ar	IR	Jacox and Milligan, 1975 Torres, Safarik, et al., 1982
	3	CS stretch	1062	w	N₂	IR	Jacox and Milligan, 1975
b₁	4	OPLA	990.18		gas	LS IR	Bedwell and Duxbury, 1980 Turner, Halonen, et al., 1981 Flaud, Lafferty, et al., 2008
	4	OPLA	993	s	Ar	IR	Jacox and Milligan, 1975 Torres, Safarik, et al., 1982
	4	OPLA	995	s	N₂	IR	Jacox and Milligan, 1975
b₂	5	CH stretch	3024.61		gas	IR	Johns and Olson, 1971 Turner, Halonen, et al., 1981
	6	CH₂ rock	991.02		gas	LS IR	Bedwell and Duxbury, 1980 Turner, Halonen, et al., 1981 Flaud, Lafferty, et al., 2008
	6	CH₂ rock	988	m	Ar	IR	Jacox and Milligan, 1975 Torres, Safarik, et al., 1982

Additional references: Jacox, 1994, page 143; Jacox, 1998, page 224; Jacox, 2003, page 173; Johnson, Powell, et al., 1971; Beers, Klein, et al., 1972; Johnson, Lovas, et al., 1972; Duxbury, Kato, et al., 1981; Kawasaki, Kasatani, et al., 1983; Kawasaki, Kasatani, et al., 1985; Petersen and Ramsay, 1987; Maeda, Medvedev, et al., 2008

Notes

Weak

Medium

Strong

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

References

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

Ruscic and Berkowitz, 1993
Ruscic, B.; Berkowitz, J., Photoionization mass spectrometry of CH₂S and HCS, J. Chem. Phys., 1993, 98, 2568-2579. [all data]

Roy and McMahon, 1982
Roy, M.; McMahon, T.B., The proton affinity of thioformaldehyde implications for the heat of formation of thioformaldehyde and thiolmethyl carbonium ion from ion cyclotron resonance investigations of the proton transfer reactions of [CH2SH]+, Org. Mass Spectrom., 1982, 8, 392-395. [all data]

Judge, Drury-Lessard, et al., 1978
Judge, R.H.; Drury-Lessard, C.R.; Moule, D.C., The far ultraviolet spectrum of thioformaldehyde, Chem. Phys. Lett., 1978, 53, 1, 82, https://doi.org/10.1016/0009-2614(78)80395-9 . [all data]

Drury and Moule, 1982
Drury, C.R.; Moule, D.C., The ultraviolet absorption spectrum of thioformaldehyde, J. Mol. Spectrosc., 1982, 92, 2, 469, https://doi.org/10.1016/0022-2852(82)90116-3 . [all data]

Callear, Connor, et al., 1969
Callear, A.B.; Connor, J.; Dickson, D.R., Electronic Spectra of Thioformaldehyde and the Methyl Thiyl Radical, Nature, 1969, 221, 5187, 1238, https://doi.org/10.1038/2211238a0 . [all data]

Goetz, Moule, et al., 1981
Goetz, W.; Moule, D.C.; Ramsay, D.A., The electric dipole moment of the state of thioformaldehyde, Can. J. Phys., 1981, 59, 11, 1635, https://doi.org/10.1139/p81-215 . [all data]

Drury, Lai, et al., 1982
Drury, C.R.; Lai, J.Y.K.; Moule, D.C., The B1A2 ← X1A1 absorption spectrum of thioformaldehyde, Chem. Phys. Lett., 1982, 87, 6, 520, https://doi.org/10.1016/0009-2614(82)83169-2 . [all data]

Judge and King, 1975
Judge, R.H.; King, G.W., The Electronic Absorption Spectrum of Thioformaldehyde, Can. J. Phys., 1975, 53, 19, 1927, https://doi.org/10.1139/p75-241 . [all data]

Judge and King, 1979
Judge, R.H.; King, G.W., Thioformaldehyde, J. Mol. Spectrosc., 1979, 74, 2, 175, https://doi.org/10.1016/0022-2852(79)90048-1 . [all data]

Judge and King, 1979, 2
Judge, R.H.; King, G.W., Thioformaldehyde, J. Mol. Spectrosc., 1979, 78, 1, 51, https://doi.org/10.1016/0022-2852(79)90035-3 . [all data]

Clouthier, Ramsay, et al., 1983
Clouthier, D.J.; Ramsay, D.A.; Birss, F.W., Singlet--triplet perturbations in the A 1A2 (v=0) state of thioformaldehyde, J. Chem. Phys., 1983, 79, 12, 5851, https://doi.org/10.1063/1.445755 . [all data]

Dunlop, Karolczak, et al., 1991
Dunlop, J.R.; Karolczak, J.; Clouthier, D.J.; Ross, S.C., Pyrolysis jet spectroscopy: the S1-S0 band system of thioformaldehyde and the excited-state bending potential, J. Phys. Chem., 1991, 95, 8, 3045, https://doi.org/10.1021/j100161a020 . [all data]

Clouthier, Huang, et al., 1994
Clouthier, D.J.; Huang, G.; Adam, A.G.; Merer, A.J., Sub-Doppler spectroscopy of thioformaldehyde: Excited state perturbations and evidence for rotation-induced vibrational mixing in the ground state, J. Chem. Phys., 1994, 101, 9, 7300, https://doi.org/10.1063/1.468287 . [all data]

Fung and Ramsay, 1996
Fung, K.H.; Ramsay, D.A., Mol. Phys., 1996, 88, 997. [all data]

Ulrich and Huttner, 2000
Ulrich, W.; Huttner, W., The Mechanism of Magnetically Tuned Singlet--Triplet Avoided Crossings in the Ã1A2--1A1 410 Band of Thioformaldehyde H2C«58875»S, J. Mol. Spectrosc., 2000, 200, 2, 182, https://doi.org/10.1006/jmsp.2000.8063 . [all data]

Judge, Moule, et al., 1980
Judge, R.H.; Moule, D.C.; King, G.W., The absorption spectrum of thioformaldehyde, J. Mol. Spectrosc., 1980, 81, 1, 37, https://doi.org/10.1016/0022-2852(80)90328-8 . [all data]

Clouthier and Kerr, 1982
Clouthier, D.J.; Kerr, C.M.L., Gas-phase phosphorescence of thioformaldehyde, Chem. Phys., 1982, 70, 1-2, 55, https://doi.org/10.1016/0301-0104(82)85104-5 . [all data]

Glinski, Getty, et al., 1985
Glinski, R.J.; Getty, J.N.; Birks, J.W., Phosphorescence spectra of thioformaldehyde and thioformaldehyde-d2 by chemiluminescence: Identification of the 411 band, Chem. Phys. Lett., 1985, 117, 4, 359, https://doi.org/10.1016/0009-2614(85)85244-1 . [all data]

Dunlop, Karolczak, et al., 1991, 2
Dunlop, J.R.; Karolczak, J.; Clouthier, D.J.; Ross, S.C., Pyrolysis jet spectroscopy: laser-induced phosphorescence of thioformaldehyde and the triplet excited-state bending potential, J. Phys. Chem., 1991, 95, 8, 3063, https://doi.org/10.1021/j100161a021 . [all data]

Glinski, Taylor, et al., 1991
Glinski, R.J.; Taylor, C.D.; Martin, H.R., Chemiluminescence spectra of thioformaldehyde and selenoformaldehyde, J. Phys. Chem., 1991, 95, 16, 6159, https://doi.org/10.1021/j100169a021 . [all data]

Suzuki, Saito, et al., 1983
Suzuki, T.; Saito, S.; Hirota, E., Laser excitation spectrum and microwave optical double resonance spectrum of the 310 band in the a 3A2--X 1A1 system of H2CS: The hyperfine structure of the a 3A2 state, J. Chem. Phys., 1983, 79, 4, 1641, https://doi.org/10.1063/1.446008 . [all data]

Jensen and Bunker, 1982
Jensen, P.; Bunker, P.R., The geometry and the out-of-plane bending potential function of thioformaldehyde in the and electronic states, J. Mol. Spectrosc., 1982, 95, 1, 92, https://doi.org/10.1016/0022-2852(82)90241-7 . [all data]

Johns and Olson, 1971
Johns, J.W.C.; Olson, W.B., The infrared spectrum of thioformaldehyde, J. Mol. Spectrosc., 1971, 39, 3, 479, https://doi.org/10.1016/0022-2852(71)90219-0 . [all data]

Turner, Halonen, et al., 1981
Turner, P.H.; Halonen, L.; Mills, I.M., Fourier transform infrared spectra of H2CS and D2CS, J. Mol. Spectrosc., 1981, 88, 2, 402, https://doi.org/10.1016/0022-2852(81)90190-9 . [all data]

Jacox and Milligan, 1975
Jacox, M.E.; Milligan, D.E., Matrix isolation study of the infrared spectrum of thioformaldehyde, J. Mol. Spectrosc., 1975, 58, 1, 142, https://doi.org/10.1016/0022-2852(75)90162-9 . [all data]

Torres, Safarik, et al., 1982
Torres, M.; Safarik, I.; Clement, A.; Strausz, O.P., The generation and vibrational spectrum of matrix isolated thioformaldehyde and dideuterothioformaldehyde, Can. J. Chem., 1982, 60, 10, 1187, https://doi.org/10.1139/v82-176 . [all data]

Clouthier, Kerr, et al., 1981
Clouthier, D.J.; Kerr, C.M.L.; Ramsay, D.A., Single rotational level resonance fluorescence of thioformaldehyde, Chem. Phys., 1981, 56, 1, 73, https://doi.org/10.1016/0301-0104(81)85101-4 . [all data]

McNaughton and Bruget, 1993
McNaughton, D.; Bruget, D.N., Far-Infrared and ν2 Vibration-Rotation Spectrum of Thioformaldehyde and Infrared Spectrum of Thioglyoxal, J. Mol. Spectrosc., 1993, 159, 2, 340, https://doi.org/10.1006/jmsp.1993.1132 . [all data]

Bedwell and Duxbury, 1980
Bedwell, D.J.; Duxbury, G., Laser Stark spectroscopy of thioformaldehyde in the 10-μm region: The ν3, ν4, and the ν6 fundamentals, J. Mol. Spectrosc., 1980, 84, 2, 531, https://doi.org/10.1016/0022-2852(80)90042-9 . [all data]

Flaud, Lafferty, et al., 2008
Flaud, J.-M.; Lafferty, W.J.; Perrin, A.; Kim, Y.S.; Beckers, H.; Willner, H., The first high-resolution analysis of the 10-μm absorption of thioformaldehyde, J. Quant. Spectrosc. Radiat. Transfer, 2008, 109, 6, 995, https://doi.org/10.1016/j.jqsrt.2007.11.004 . [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]

Johnson, Powell, et al., 1971
Johnson, D.R.; Powell, F.X.; Kirchhoff, W.H., Microwave spectrum, ground state structure, and dipole moment of thioformaldehyde, J. Mol. Spectrosc., 1971, 39, 1, 136, https://doi.org/10.1016/0022-2852(71)90284-0 . [all data]

Beers, Klein, et al., 1972
Beers, Y.; Klein, G.P.; Kirchhoff, W.H.; Johnson, D.R., Millimeter wave spectrum of thioformaldehyde, J. Mol. Spectrosc., 1972, 44, 3, 553, https://doi.org/10.1016/0022-2852(72)90263-9 . [all data]

Johnson, Lovas, et al., 1972
Johnson, D.R.; Lovas, F.J.; Kirchhoff, W.H., Microwave Spectra of Molecules of Astrophysical Interest: 1. Formaldehyde, Formamide, and Thioformaldehyde, J. Phys. Chem. Ref. Data, 1972, 1, 4, 1011, https://doi.org/10.1063/1.3253107 . [all data]

Duxbury, Kato, et al., 1981
Duxbury, G.; Kato, H.; Le Lerre, M.L., Laser Stark and interferometric studies of thioformaldehyde and methyleneimine, Discuss. Faraday Soc., 1981, 71, 97, https://doi.org/10.1039/dc9817100097 . [all data]

Kawasaki, Kasatani, et al., 1983
Kawasaki, M.; Kasatani, K.; Ogawa, Y.; Sato, H., Spectra and emission lifetimes of H2CS(Ã 1A2), Chem. Phys., 1983, 74, 1, 83, https://doi.org/10.1016/0301-0104(83)80010-X . [all data]

Kawasaki, Kasatani, et al., 1985
Kawasaki, M.; Kasatani, K.; Sato, H., Fluorescence lifetimes of the single vibrational levels of H2CS1, D2CS, and Cl2CS in the A1A2 state, Chem. Phys., 1985, 94, 1-2, 179, https://doi.org/10.1016/0301-0104(85)85075-8 . [all data]

Petersen and Ramsay, 1987
Petersen, J.C.; Ramsay, D.A., Doppler-limited dye laser excitation spectroscopy of the 401 band of the system of D2CS, J. Mol. Spectrosc., 1987, 126, 1, 29, https://doi.org/10.1016/0022-2852(87)90073-7 . [all data]

Maeda, Medvedev, et al., 2008
Maeda, A.; Medvedev, I.R.; Winnewisser, M.; DeLucia, F.C.; Herbst, E.; Muller, H.S.P.; Koerber, M.; Endres, C.P.; Schlemmer, S., High-Frequency Rotational Spectrum of Thioformaldehyde, H, Astrophys. J. Suppl., 2008, 176, 2, 543, https://doi.org/10.1086/528684 . [all data]

Notes

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

Symbols used in this document:

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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