Chloromethylene

• Formula: CHCl
• Molecular weight: 48.472
• IUPAC Standard InChI: InChI=1S/CHCl/c1-2/h1H Copy

  
• IUPAC Standard InChIKey: LKYXEULZVGJVTG-UHFFFAOYSA-N Copy
• CAS Registry Number: 2108-20-5
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
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  • Gas Phase Kinetics Database
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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.

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

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

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

View reactions leading to CHCl⁺ (ion structure unspecified)

Electron affinity determinations

Ionization energy determinations

Vibrational and/or electronic energy levels

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

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:   A

State:   a

State:   X

Additional references: Jacox, 1994, page 42; Jacox, 1998, page 149; Jacox, 2003, page 37; Kakimoto, Saito, et al., 1983; Yamamoto, Habara, et al., 2001; Lee, Liu, et al., 2002; Lin, Kobayashi, et al., 2002; Tao, Mukarakate, et al., 2007

Notes

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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]

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]

Gilles, Ervin, et al., 1992
Gilles, M.K.; Ervin, K.M.; Ho, J.; Lineberger, W.C., Negative Ion Photoelectron Spectroscopy of HCF-, HCCl-, HCBr-, and HCI- - Photoelectron Angular Distributions and Neutral Triplet Excitation, J. Phys. Chem., 1992, 96, 3, 1130, https://doi.org/10.1021/j100182a021 . [all data]

Murray, Leopold, et al., 1988
Murray, K.K.; Leopold, D.G.; Miller, T.M.; Lineberger, W.C., Photoelectron Spectroscopy of the Halocarbene Anions HCF^-, HCCl^-, HCBr^-, HCI^-, CF₂^-, and CCl₂^-, J. Chem. Phys., 1988, 89, 9, 5442, https://doi.org/10.1063/1.455596 . [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]

Merer and Travis, 1966
Merer, A.J.; Travis, D.N., ABSORPTION SPECTRA OF HCCl AND DCCl, Can. J. Phys., 1966, 44, 3, 525, https://doi.org/10.1139/p66-047 . [all data]

Qiu, Zhou, et al., 1987
Qiu, Y.; Zhou, S.; Shi, J., Laser-induced fluorescence of HCF and HCCl, Chem. Phys. Lett., 1987, 136, 1, 93, https://doi.org/10.1016/0009-2614(87)87304-9 . [all data]

Xu, Beran, et al., 1994
Xu, S.; Beran, K.A.; Harmony, M.D., Production of Halomethylenes in Free-Jet Expansions from a Hot Nozzle: Identification and Characterization of HCBr and DCBr by Laser-Induced Fluorescence Excitation Spectroscopy, J. Phys. Chem., 1994, 98, 11, 2742, https://doi.org/10.1021/j100062a008 . [all data]

Chang and Sears, 1995
Chang, B.-C.; Sears, T.J., Frequency-modulation transient absorption spectrum of the HCCl A[sup 1]A´´(0,0,0)←X[sup 1]A´(0,0,0) transition, J. Chem. Phys., 1995, 102, 16, 6347, https://doi.org/10.1063/1.1703016 . [all data]

Chang and Sears, 1995, 2
Chang, B.-C.; Sears, T.J., Rotationally Resolved Near-Infrared Spectrum of the HCCI Ã1A´´ ← X1A´ Transition, J. Mol. Spectrosc., 1995, 173, 2, 391, https://doi.org/10.1006/jmsp.1995.1243 . [all data]

Chen, Tsai, et al., 2001
Chen, C.-W.; Tsai, T.-C.; Chang, B.-C., Dispersed fluorescence spectrum of the vibronic transition, Chem. Phys. Lett., 2001, 347, 1-3, 73, https://doi.org/10.1016/S0009-2614(01)01011-9 . [all data]

Fan, Ionescu, et al., 2004
Fan, H.; Ionescu, I.; Annesley, C.; Cummins, J.; Bowers, M.; Reid, S.A., Fluorescence excitation spectroscopy of the system of jet-cooled HCCl in the region 5150--6050Å, J. Mol. Spectrosc., 2004, 225, 1, 43, https://doi.org/10.1016/j.jms.2004.02.013 . [all data]

Lin, Chen, et al., 2004
Lin, C.-S.; Chen, Y.-E.; Chang, B.-C., New electronic spectra of the HCCl and DCCl A-X vibronic bands, J. Chem. Phys., 2004, 121, 9, 4164, https://doi.org/10.1063/1.1779572 . [all data]

Wang, Bird, et al., 2006
Wang, Z.; Bird, R.G.; Yu, H.-G.; Sears, T.J., Hot bands in jet-cooled and ambient temperature spectra of chloromethylene, J. Chem. Phys., 2006, 124, 7, 074314, https://doi.org/10.1063/1.2172238 . [all data]

Tao, Mukarakate, et al., 2006
Tao, C.; Mukarakate, C.; Reid, S.A., Fluorescence excitation and single vibronic level emission spectroscopy of the A [sup 1]A[sup ´´]←X [sup 1]A[sup ´] system of CHCl, J. Chem. Phys., 2006, 124, 22, 224314, https://doi.org/10.1063/1.2204916 . [all data]

Jacox and Milligan, 1967
Jacox, M.E.; Milligan, D.E., Matrix-Isolation Study of the Reaction of Carbon Atoms with HCl. The Infrared Spectrum of the Free Radical HCCl, J. Chem. Phys., 1967, 47, 5, 1626, https://doi.org/10.1063/1.1712143 . [all data]

Tao, Mukarakate, et al., 2008
Tao, C.; Mukarakate, C.; Judge, R.H.; Reid, S.A., High resolution probe of spin-orbit coupling and the singlet-triplet gap in chlorocarbene, J. Chem. Phys., 2008, 128, 17, 171101, https://doi.org/10.1063/1.2918727 . [all data]

Tao, Mukarakate, et al., 2008, 2
Tao, C.; Mukarakate, C.; Terranova, Z.; Ebben, C.; Judge, R.H.; Reid, S.A., High resolution study of spin-orbit mixing and the singlet-triplet gap in chlorocarbene: Stimulated emission pumping spectroscopy of CH[sup 35]Cl and CD[sup 35]Cl, J. Chem. Phys., 2008, 129, 10, 104309, https://doi.org/10.1063/1.2977686 . [all data]

Fridgen, Zhang, et al., 2000
Fridgen, T.D.; Zhang, X.K.; Parnis, J.M.; March, R.E., Isomerization and Fragmentation Products of CH, J. Phys. Chem. A, 2000, 104, 16, 3487, https://doi.org/10.1021/jp993162u . [all data]

Chang, Fei, et al., 1997
Chang, B.-C.; Fei, R.; Sears, T.J., Mid-Infrared Diode Laser Spectroscopy of1A´ HC35Cl, J. Mol. Spectrosc., 1997, 183, 2, 341, https://doi.org/10.1006/jmsp.1997.7291 . [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]

Kakimoto, Saito, et al., 1983
Kakimoto, M.; Saito, S.; Hirota, E., Doppler-limited dye laser excitation spectroscopy of HCCl, J. Mol. Spectrosc., 1983, 97, 1, 194, https://doi.org/10.1016/0022-2852(83)90345-4 . [all data]

Yamamoto, Habara, et al., 2001
Yamamoto, S.; Habara, H.; Kim, E.; Nagasaka, H., J. Cnem. Phys., 2001, 115, 6007. [all data]

Lee, Liu, et al., 2002
Lee, C.-L.; Liu, M.-L.; Chang, B.-C., Experimental study of the DCCl X[sup 1]A[sup ´] state vibrational structure by dispersed fluorescence spectroscopy, J. Chem. Phys., 2002, 117, 7, 3263, https://doi.org/10.1063/1.1485768 . [all data]

Lin, Kobayashi, et al., 2002
Lin, A.; Kobayashi, K.; Yu, H.-G.; Hall, G.E.; Muckerman, J.T.; Sears, T.J.; Merer, A.J., Axis-Switching and Coriolis Coupling in the Ã(010)--X(000) Transitions of DCCl and HCCl, J. Mol. Spectrosc., 2002, 214, 2, 216, https://doi.org/10.1006/jmsp.2002.8594 . [all data]

Tao, Mukarakate, et al., 2007
Tao, C.; Mukarakate, C.; Reid, S.A., Electronic spectroscopy of the system of CDCl, J. Mol. Spectrosc., 2007, 241, 2, 143, https://doi.org/10.1016/j.jms.2006.12.001 . [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)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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