Fluoromethylidyne
- Formula: CF
- Molecular weight: 31.0091
- IUPAC Standard InChIKey: ISOSXCFSIDVNNC-UHFFFAOYSA-N
- CAS Registry Number: 3889-75-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry data
Go To: Top, Reaction 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.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 255.22 | kJ/mol | Review | Chase, 1998 | Data last reviewed in June, 1970 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 213.03 | J/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1970 |
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 (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | 298. to 600. | 600. to 6000. |
---|---|---|
A | 21.90136 | 35.67638 |
B | 24.12917 | 1.598469 |
C | -6.721387 | -0.331405 |
D | -5.084229 | 0.032159 |
E | 0.150845 | -1.207968 |
F | 248.1974 | 241.0892 |
G | 233.5358 | 250.6697 |
H | 255.2244 | 255.2244 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1970 | Data last reviewed in June, 1970 |
Reaction thermochemistry 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 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
By formula: (CF2- • 4294967295CF) + CF = CF2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 214. ± 9.6 | kJ/mol | N/A | Schwartz, Davico, et al., 1999 | gas phase; Neutral carbene triplet 54±3 kcal/mol above singlet |
ΔrH° | 195. ± 15. | kJ/mol | Ther | Murray, Leopold, et al., 1988 | gas phase; Singlet-triplet splitting in neutral > 50 kcal/mol |
(CAS Reg. No. 226407-20-1 • 4294967295) + = CAS Reg. No. 226407-20-1
By formula: (CAS Reg. No. 226407-20-1 • 4294967295CF) + CF = CAS Reg. No. 226407-20-1
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 91.6 ± 4.6 | kJ/mol | CIDT | Jesinger and Squires, 1999 | gas phase |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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 August, 1976
Symbol | Meaning |
---|---|
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) |
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Fragments of additional systems in the absorption spectrum above 50000 cm-1. | ||||||||||||
↳Mathews, 1971 | ||||||||||||
C' 2Σ+ | [1.5327] 1 | [3.3E-6] | 1.223 | C' ← X V | 53597.0 | |||||||
↳Mathews, 1971 | ||||||||||||
D 2Π | 52272.5 2 | 1803.9 Z | 13.0 | 1.7301 | 0.0193 | 6.5E-6 | 1.1510 | D ← X V | 52519.9 3 | |||
↳Mathews, 1971 | ||||||||||||
B 2Δr | 49399.6 4 | [1153.34] Z | 19.48 H | -0.4 | 1.3206 5 | 0.0228 | 4.0E-6 | 1.3174 | B ↔ X 6 R | 49340.1 7 Z | ||
↳missing citation; Margrave and Wieland, 1953; missing citation | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
A 2Σ+ | 42692.9 | 1780.45 Z | 30.73 | 1.7228 8 | 0.0189 9 | -0.0028 | [6.80E-6] 10 | 1.1535 | A ↔ X 11 V | 42924.17 12 Z | ||
↳missing citation; Margrave and Wieland, 1953; Mann, Broida, et al., 1954; Kuzyakov and Tatevskii, 1958; Thrush and Zwolenik, 1963; Porter, Mann, et al., 1965; Mathews, 1971 | ||||||||||||
a 4Σ- | (22000) 13 | (1324) 13 | (11) 13 | (1.302) 13 | (0.013) 13 | |||||||
X 2Πr | 0 14 | 1308.1 Z | 11.10 15 | 0.093 | 1.4172 16 | 0.01840 | 0.00011 | 6.5E-6 | 1.2718 17 | |||
↳Carrington and Howard, 1970 |
Notes
1 | Line width increases with N. Vibrational numbering uncertain. |
2 | A ~ +0.2 or +6.5. |
3 | By extrapolation from the 1-0,2-0, and 3-0 bands; the 0-0 band was not observed. |
4 | A0= +0.76. The alternative value, A0= +4.48, leads to disagreement between observed and calculated relative line intensities Mathews, 1971. |
5 | Strong perturbations in v=2 Mathews, 1971. |
6 | Radiative lifetime τ(v'=0) = 18.8 ns Hesser and Dressler, 1966, Hesser, 1968; f00(B←x) =0.022 (recalculated for a 2Δ upper state). See also Wentink and Isaacson, 1967. |
7 | J'=3/2 (average of {F1} and F2) relative to J"=1/2 (average of F1 and {F2}). The band centers in Carroll and Grennan, 1970 must all be reduced by 1.4 cm-1 Mathews, 1971 owing to an error resulting from the incorrect application of the vacuum correction. |
8 | Predissociation above v=1, due to a curve crossing with the a 4Σ- state at an internuclear distance smaller than re: see Mathews, 1971, Hall and Richards, 1972. |
9 | (B0 and B1 from Porter, Mann, et al., 1965, B2 from Mathews, 1971). |
10 | D1= 7.10E-6 Porter, Mann, et al., 1965, D2= 9.00E-6 Mathews, 1971. |
11 | Radiative lifetime τ(v'=1) = 19.0 ns Hesser and Dressler, 1966, Hesser, 1968, f00(A←X) ~ 0.0027, fel ~ 0.026 Harrington, Modica, et al., 1966, Hesser, 1968. See also Wentink and Isaacson, 1967. |
12 | N'=0 relative to J"=1/2 (average of F"1 and {F"2}). |
13 | Preliminary results of theoretical calculations Mathews, 1971, Hall and Richards, 1972. |
14 | Av=77.12 - 0.655v + 0.0057v2. |
15 | weze = - 0.0011 |
16 | Λ-type doubling; see Porter, Mann, et al., 1965. |
17 | ESR sp. (2Π3/2)u |
18 | Thermochemical value (mass-spectrom.) Hildenbrand, 1975. From the predissociation in A 2Σ+; D00 ≤ 5.74 eV. |
19 | Photoionization Walter, Lifshitz, et al., 1969 and electron impact Hildenbrand, 1975 appearance potential measurements; supported by theoretical calculations O'Hare and Wahl, 1971. |
20 | μel(C-F+)= 0.65 D; polarity predicted by the theoretical work of O'Hare and Wahl, 1971 and Hall and Richards, 1972. |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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]
Schwartz, Davico, et al., 1999
Schwartz, R.L.; Davico, G.E.; Ramond, T.M.; Lineberger, W.C.,
Singlet-triplet splittings in CX2 (X = F, Cl, Br, I) dihalocarbenes via negative ion photoelectron spectroscopy,
J. Phys. Chem. A, 1999, 103, 41, 8213-8221, https://doi.org/10.1021/jp992214c
. [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]
Jesinger and Squires, 1999
Jesinger, R.A.; Squires, R.R.,
Carbyne thermochemistry from energy-resolved collision-induced dissociation. The heats of formation of CH, CF, and CCl,
Int. J. Mass Spectrom., 1999, 187, 745-757, https://doi.org/10.1016/S1387-3806(98)14182-9
. [all data]
Mathews, 1971
Mathews, C.W.,
Private communication cited in Huber and Herzberg, 1979, 1971, 139. [all data]
Margrave and Wieland, 1953
Margrave, J.L.; Wieland, K.,
Equilibria involving the CF(g) and CF2(g) radicals at high temperatures,
J. Chem. Phys., 1953, 21, 1552. [all data]
Mann, Broida, et al., 1954
Mann, D.E.; Broida, H.P.; Squires, B.E.,
The decomposition of CF4 flames,
J. Chem. Phys., 1954, 22, 348. [all data]
Kuzyakov and Tatevskii, 1958
Kuzyakov, Yu.Ya.; Tatevskii, V.M.,
New bands of the CF molecule,
Opt. Spektrosk., 1958, 5, 699. [all data]
Thrush and Zwolenik, 1963
Thrush, B.A.; Zwolenik, J.J.,
Predissociation in the absorption spectra of CF and CF2,
Trans. Faraday Soc., 1963, 59, 582, https://doi.org/10.1039/tf9635900582
. [all data]
Porter, Mann, et al., 1965
Porter, T.L.; Mann, D.E.; Acquista, N.,
Emission spectrum of CF,
J. Mol. Spectrosc., 1965, 16, 228. [all data]
Carrington and Howard, 1970
Carrington, A.; Howard, B.J.,
Gas-phase electron resonance spectrum and dipole moment of CF,
Mol. Phys., 1970, 18, 225. [all data]
Hesser and Dressler, 1966
Hesser, J.E.; Dressler, K.,
Radiative lifetimes of ultraviolet molecular transitions,
J. Chem. Phys., 1966, 45, 3149. [all data]
Hesser, 1968
Hesser, J.E.,
Absolute Transition Probabilities in Ultraviolet Molecular Spectra,
J. Chem. Phys., 1968, 48, 6, 2518, https://doi.org/10.1063/1.1669477
. [all data]
Wentink and Isaacson, 1967
Wentink, T., Jr.; Isaacson, L.,
Oscillator strengths of CF and comments on heats of formation of CF and CF2,
J. Chem. Phys., 1967, 46, 603. [all data]
Carroll and Grennan, 1970
Carroll, P.K.; Grennan, T.P.,
The B-X system of CF,
J. Phys. B:, 1970, 3, 865. [all data]
Hall and Richards, 1972
Hall, J.A.; Richards, W.G.,
A theoretical study of the spectroscopic states of the CF molecule,
Mol. Phys., 1972, 23, 331. [all data]
Harrington, Modica, et al., 1966
Harrington, J.A.; Modica, A.P.; Libby, D.R.,
Erratum: Shock-tube determination of the C2(A3Π → X3Π) and CF(A2Σ+ → X2Π) band-system oscillator strengths,
J. Chem. Phys., 1966, 45, 2720. [all data]
Hildenbrand, 1975
Hildenbrand, D.L.,
Dissociation energy and ionization potential of the molecule CF,
Chem. Phys. Lett., 1975, 32, 523. [all data]
Walter, Lifshitz, et al., 1969
Walter, T.A.; Lifshitz, C.; Chupka, W.A.; Berkowitz, J.,
Mass-spectrometric study of the photoionization of C2F4 and CF4,
J. Chem. Phys., 1969, 51, 3531. [all data]
O'Hare and Wahl, 1971
O'Hare, P.A.G.; Wahl, A.C.,
Molecular orbital investigation of CF and SiF and their positive and negative ions,
J. Chem. Phys., 1971, 55, 666. [all data]
Huber and Herzberg, 1979
Huber, K.P.; Herzberg, G.,
Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Company, New York, 1979, 716. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Constants of diatomic molecules, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.