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Chloromethylene

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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.

Quantity Value Units Method Reference Comment
Deltafgas80.000kcal/molReviewChase, 1998Data last reviewed in December, 1969
Quantity Value Units Method Reference Comment
gas,1 bar56.145cal/mol*KReviewChase, 1998Data last reviewed in December, 1969

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

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Temperature (K) 298. - 1400.1400. - 6000.
A 7.92574120.55180
B 2.531501-3.290761
C 5.7865210.621347
D -2.983892-0.040507
E -0.029723-4.711991
F 77.3792163.96140
G 64.5832069.66080
H 80.0001080.00010
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1969 Data last reviewed in December, 1969

Reaction 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.

Data compiled by: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

(CAS Reg. No. 32180-91-9 bullet 4294967295Chloromethylene) + Chloromethylene = CAS Reg. No. 32180-91-9

By formula: (CAS Reg. No. 32180-91-9 bullet 4294967295CHCl) + CHCl = CAS Reg. No. 32180-91-9

Quantity Value Units Method Reference Comment
Deltar36.5 ± 3.0kcal/molN/ABorn, Ingemann, et al., 2000gas phase; D-EA from this reference yields BDE = 96.0±3.2 kcal/mol
Deltar37.0 ± 2.7kcal/molCIDTPoutsma, Paulino, et al., 1997gas phase

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)

Quantity Value Units Method Reference Comment
Proton affinity (review)208.9kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity200.7kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.2100 ± 0.0050LPESGilles, Ervin, et al., 1992Triplet state is 4.2±2.5 kcal/mol higher in energy than neutral singlet; B
1.2130 ± 0.0050LPESMurray, Leopold, et al., 1988Singlet-triplet splitting in neutral < 11.4 kcal/mol; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.84DERLias, Karpas, et al., 1985LBLHLM

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:   A


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

To = 12280.411 ± 0.002 gas A-X 470 900 Merer and Travis, 1966
Qiu, Zhou, et al., 1987
Xu, Beran, et al., 1994
Chang and Sears, 1995
Chang and Sears, 1995, 2
Chen, Tsai, et al., 2001
Fan, Ionescu, et al., 2004
Lin, Chen, et al., 2004
Wang, Bird, et al., 2006
Tao, Mukarakate, et al., 2006
To Ar A-X 570 750 Jacox and Milligan, 1967


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

a' 1 CH stretch 2980 T gas LF Tao, Mukarakate, et al., 2006
2 Bend 873.0 gas AB Merer and Travis, 1966
Chang and Sears, 1995, 2
2 Bend 855 ± 50 Ar AB Jacox and Milligan, 1967
3 CCl stretch 926.17 gas AB Wang, Bird, et al., 2006

State:   a


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

To = 2163.28 ± 0.05 gas Lin, Chen, et al., 2004
Tao, Mukarakate, et al., 2006
Tao, Mukarakate, et al., 2008
Tao, Mukarakate, et al., 2008, 2


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

a' 1 CH stretch 3082.99 ± 0.23 gas LF SEP Tao, Mukarakate, et al., 2006
Tao, Mukarakate, et al., 2008, 2
2 Bend 964.0 gas LF SEP Tao, Mukarakate, et al., 2006
Tao, Mukarakate, et al., 2008
Tao, Mukarakate, et al., 2008, 2
3 CCl stretch 886.2 gas LF SEP Murray, Leopold, et al., 1988
Gilles, Ervin, et al., 1992
Tao, Mukarakate, et al., 2006
Tao, Mukarakate, et al., 2008
Tao, Mukarakate, et al., 2008, 2

State:   X


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

a' 1 CH stretch 2795.3 ± 0.3 gas LF SEP Lin, Chen, et al., 2004
Tao, Mukarakate, et al., 2006
Tao, Mukarakate, et al., 2008, 2
2 Bend 1195.5 gas LF SEP Chen, Tsai, et al., 2001
Lin, Chen, et al., 2004
Tao, Mukarakate, et al., 2006
Tao, Mukarakate, et al., 2008, 2
2 Bend 1201 w m Ar IR Jacox and Milligan, 1967
Fridgen, Zhang, et al., 2000
2 Bend 1201 Kr IR Fridgen, Zhang, et al., 2000
3 CCl stretch 811.60 gas DL SEP Chang, Fei, et al., 1997
Chen, Tsai, et al., 2001
Lin, Chen, et al., 2004
Tao, Mukarakate, et al., 2006
Tao, Mukarakate, et al., 2008, 2
3 CCl stretch 815 s Ar IR Jacox and Milligan, 1967
Fridgen, Zhang, et al., 2000
3 CCl stretch 817 Kr IR Fridgen, Zhang, et al., 2000

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

wWeak
mMedium
sStrong
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, Reaction 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]

Born, Ingemann, et al., 2000
Born, M.; Ingemann, S.; Nibbering, N.M.M., Thermochemical properties of halogen-substituted methanes, methyl radicals, and carbenes in the gas phase, Int. J. Mass Spectrom., 2000, 194, 2-3, 103-113, https://doi.org/10.1016/S1387-3806(99)00125-6 . [all data]

Poutsma, Paulino, et al., 1997
Poutsma, J.C.; Paulino, J.A.; Squires, R.R., Absolute Heats of Formation of CHCl, CHF, and CClF. A Gas-Phase Experimental and G2 Theoretical Study., J. Phys. Chem. A, 1997, 101, 29, 5327, https://doi.org/10.1021/jp970778f . [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

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