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Chloromethylidyne

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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
Deltafgas120.00kcal/molReviewChase, 1998Data last reviewed in December, 1969
Quantity Value Units Method Reference Comment
gas,1 bar53.662cal/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. - 600.600. - 6000.
A 4.4719108.909511
B 14.102400.106312
C -17.68330-0.008066
D 8.3171800.003104
E 0.034123-0.189581
F 118.2940116.7740
G 55.7721163.54111
H 120.0000120.0000
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1969 Data last reviewed in December, 1969

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to CCl+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.9 ± 0.2PEHepburn, Trevor, et al., 1982LBLHLM
12.9 ± 0.10EIReed and Snedden, 1958RDSH

Constants of diatomic molecules

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: Klaus P. Huber and Gerhard H. Herzberg

Data collected through July, 1976

Symbols used in the table of constants
SymbolMeaning
State electronic state and / or symmetry symbol
Te minimum electronic energy (cm-1)
ωe vibrational constant – first term (cm-1)
ωexe vibrational constant – second term (cm-1)
ωeye vibrational constant – third term (cm-1)
Be rotational constant in equilibrium position (cm-1)
αe rotational constant – first term (cm-1)
γe rotation-vibration interaction constant (cm-1)
De centrifugal distortion constant (cm-1)
βe rotational constant – first term, centrifugal force (cm-1)
re internuclear distance (Å)
Trans. observed transition(s) corresponding to electronic state
ν00 position of 0-0 band (units noted in table)
Diatomic constants for 12C35Cl
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
A 2Deltar 1 [848.1] H   [0.70620]   [1.84E-4]  [1.6346] A lrarrow X V 35870.28 2 Z
Gordon and King, 1961; Simons and Yarwood, 1961; missing citation; Ovcharenko, Kuzyakov, et al., 1965
           A lrarrow X V 36003.92 2 Z
Gordon and King, 1961; Simons and Yarwood, 1961; missing citation; Ovcharenko, Kuzyakov, et al., 1965
X 2Pi3/2 3 [865.48] Z   0.70099 0.00678  1.89E-4 4  1.645 5  
X 2Pi1/2 0 [866.72] Z 6.2 H  0.6936 6 0.00672  1.9E-4 7  1.645  

Notes

1A0= +7.04; see Merer, Travis, et al., 1966.
2J'=3/2 (average of F1 and {F2} relative to {J"=0}.
3A0= +134.92.
4D1= 2.30E-6.
5Theoretical work on low-lying valence states; see Bialski and Grein, 1976.
6Lambda-type doubling, Deltav = 0.0137(J+1/2).
7D1= 2.0E-6.
8Study of flame reactions suggests D00 = 3.34 eV Miller and Palmer, 1964.

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, 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]

Hepburn, Trevor, et al., 1982
Hepburn, J.W.; Trevor, D.J.; Pollard, J.E.; Shirley, D.A.; Lee, Y.T., Multiphoton ionization photoelectron spectroscopy of CCl2F2 and CCl3F, J. Chem. Phys., 1982, 76, 4287. [all data]

Reed and Snedden, 1958
Reed, R.I.; Snedden, W., Studies in electron impact methods. Part 2. The latent heat of sublimation of carbon, J. Chem. Soc. Faraday Trans., 1958, 54, 301. [all data]

Gordon and King, 1961
Gordon, R.D.; King, G.W., The emission spectrum of the CCl radical, Can. J. Phys., 1961, 39, 252. [all data]

Simons and Yarwood, 1961
Simons, J.P.; Yarwood, A.J., Decomposition of hot radicals. Part 1. The production of CCl and CBr from halogen-substituted methyl radicals, Trans. Faraday Soc., 1961, 57, 2167. [all data]

Ovcharenko, Kuzyakov, et al., 1965
Ovcharenko, I.E.; Kuzyakov, Y.Y.; Tatevskii, V.M., Concerning the vibrational constants and dissociation energy of the CCl molecule, Opt. Spectrosc. Engl. Transl., 1965, 19, 294-295, In original 528-530. [all data]

Merer, Travis, et al., 1966
Merer, A.J.; Travis, D.N.; Watson, J.K.G., Spin-orbit coupling in the A2«DELTA» state of CCl, Can. J. Phys., 1966, 44, 447. [all data]

Bialski and Grein, 1976
Bialski, M.; Grein, F., Theoretical studies on low-lying valence states of NS, SiF, and CCl, J. Mol. Spectrosc., 1976, 61, 321. [all data]

Miller and Palmer, 1964
Miller, W.J.; Palmer, H.B., Chemiluminescence and radical reactions in diffusion flames of alkali metals with organic halides, J. Chem. Phys., 1964, 40, 3701. [all data]


Notes

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