Tetracarbon
- Formula: C4
- Molecular weight: 48.0428
- IUPAC Standard InChI: InChI=1S/C4/c1-3-2-4(1)3
- IUPAC Standard InChIKey: BEMJFDKMIISOFB-UHFFFAOYSA-N
- CAS Registry Number: 12184-80-4
- 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, Gas phase ion energetics data, Vibrational and/or electronic energy levels, 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 | 232.00 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1969 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 54.570 | cal/mol*K | Review | Chase, 1998 | Data 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. to 1200. | 1200. to 6000. |
|---|---|---|
| A | 8.333270 | 20.08200 |
| B | 20.15970 | 0.417416 |
| C | -13.30020 | -0.081463 |
| D | 3.304881 | 0.005486 |
| E | -0.111889 | -2.133951 |
| F | 228.3550 | 220.8820 |
| G | 58.57641 | 71.80550 |
| H | 232.0000 | 232.0000 |
| Reference | Chase, 1998 | Chase, 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, Vibrational and/or electronic energy levels, 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:
LL - Sharon G. Lias and Joel F. Liebman
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
View reactions leading to C4+ (ion structure unspecified)
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 3.882 ± 0.010 | LPES | Arnold, Bradforth, et al., 1991 | Linear structure for both anion and neutral. Bound state 37.063 kcal/mol up: Zhao, de Beer, et al., 1996; B |
| 3.70 ± 0.10 | LPES | Yang, Taylor, et al., 1989 | EA given is Vertical Detachment Energy. probably linear structure.; B |
| 2.10 ± 0.10 | LPD | Vager, Feldman, et al., 1991 | Cyclic isomer, by Coulomb explosion, Zhao, de Beer, et al., 1996 claims hot ions are the source.; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 12.54 ± 0.35 | PE | Ramathan, Zimmerman, et al., 1993 | LL |
| 12.6 | EI | Drowart, Burns, et al., 1959 | RDSH |
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: 3Su-
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| To = 26384.9 ± 0.2 | gas | 3Su--X | 334 | 379 | Linnartz, Vaizert, et al., 2000 | ||
| To = 26323 ± 15 | Ne | 3Su--X | 325 | 380 | Freivogel, Grutter, et al., 1996 | ||
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| Σg+ | 1 | Sym. stretch | 1821 | gas | CR | Linnartz, Vaizert, et al., 2000 | |
| 1 | Sym. stretch | 1822 ± 20 | Ne | AB | Freivogel, Grutter, et al., 1996 | ||
| 2 | C-C stretch | 869 | gas | CR | Linnartz, Vaizert, et al., 2000 | ||
| 2 | C-C stretch | 903 ± 20 | Ne | AB | Freivogel, Grutter, et al., 1996 | ||
| Πg | 4 | Bend | 370 ± 20 | H | Ne | AB | Freivogel, Grutter, et al., 1996 |
| Πu | 5 | Bend | 175 ± 20 | H | Ne | AB | Freivogel, Grutter, et al., 1996 |
State: 1Πg
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| To = 11380 | gas | Xu, Burton, et al., 1997 | |||||
State: 1Πu
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| To = 9360 ± 160 | T | gas | Xu, Burton, et al., 1997 | ||||
State: 3Πu
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| T = 7500 ± 160 | gas | Xu, Burton, et al., 1997 | |||||
State: 3Og
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| T = 6620 ± 160 | gas | Xu, Burton, et al., 1997 | |||||
State: 1Sg+
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| To = 4030 ± 160 | T | gas | Xu, Burton, et al., 1997 | ||||
State: 1Dg
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| To = 2680 ± 120 | gas | Arnold, Bradforth, et al., 1991 | |||||
| Xu, Burton, et al., 1997 | |||||||
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| Σg+ | 1 | Sym. stretch | 2032 ± 50 | gas | PE | Xu, Burton, et al., 1997 | |
| Πg | 4 | Bend | 331 ± 50 | gas | PE | Xu, Burton, et al., 1997 | |
State: X
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| Σg+ | 1 | Sym. stretch | 2057 ± 50 | gas | PE | Arnold, Bradforth, et al., 1991 Xu, Burton, et al., 1997 | |
| Σu | 3 | Asym. stretch | 1548.61 | gas | DL | Heath and Saykally, 1991 | |
| 3 | Asym. stretch | 1547.0 | Ne | IR | Smith, Agreiter, et al., 1994 Forney, Jacox, et al., 1995 Tam, Macler, et al., 1997 Wu, Chen, et al., 2009 | ||
| 3 | Asym. stretch | 1543.4 | Ar | IR | Shen and Graham, 1989 | ||
| 3 | Asym. stretch | 1539.5 | Kr | IR | Szczepanski, Ekern, et al., 1996 | ||
| Πg | 4 | Bend | 352 ± 15 | gas | PE DL | Arnold, Bradforth, et al., 1991 Moazzen-Ahmadi and Thong, 1995 Xu, Burton, et al., 1997 Gakwaya, Abusara, et al., 2004 | |
| Πu | 5 | Bend | 160 ± 4 | gas | DL | Moazzen-Ahmadi, Thong, et al., 1994 | |
| 5 | Bend | 172.4 | Ar | IR | Withey, Shen, et al., 1991 | ||
| 5 | Bend | 170.4 | Ar | IR | Withey, Shen, et al., 1991 | ||
Additional references: Jacox, 1994, page 181; Jacox, 1998, page 245; Jacox, 2003, page 214; Cheung and Graham, 1989; Jiang and Graham, 1991
Notes
| H | (1/2)(2ν) |
| T | Tentative assignment or approximate value |
| o | Energy separation between the v = 0 levels of the excited and electronic ground states. |
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]
Arnold, Bradforth, et al., 1991
Arnold, D.W.; Bradforth, S.E.; Kitsopoulos, T.N.; Neumark, D.M.,
Vibrationally Resolved Spectra of C2-C11 by Anion Photoelectron Spectroscopy,
J. Chem. Phys., 1991, 95, 12, 8753, https://doi.org/10.1063/1.461211
. [all data]
Zhao, de Beer, et al., 1996
Zhao, Y.; de Beer, E.; Xu, C.; Taylor, T.; Neumark, D.M.,
Spectroscopy and Electron Detachment Dynamics of C4-, C6- and C8-,
J. Chem. Phys., 1996, 105, 12, 4905, https://doi.org/10.1063/1.472341
. [all data]
Yang, Taylor, et al., 1989
Yang, S.; Taylor, K.J.; Craycraft, M.J.; Conceicao, J.; Pettiette, C.L.; Cherhnovsky, O.; Smalley, R.E.,
UPS of 2-30 Atom Carbon Clusters: Chains and Rings,
Chem. Phys. Lett., 1989, 144, 5-6, 431, https://doi.org/10.1016/0009-2614(88)87291-9
. [all data]
Vager, Feldman, et al., 1991
Vager, Z.; Feldman, H.; Kella, D.; Malkin, E.; Miklazky, E.; Zajfman, J.; Naaman, R.,
The Structure of Small Carbon Clusters,
Z. Phys. D, 1991, 19, 1-4, 413, https://doi.org/10.1007/BF01448341
. [all data]
Ramathan, Zimmerman, et al., 1993
Ramathan, R.; Zimmerman, J.A.; Eyler, J.R.,
Ionization potentials of small carbon clusters,
J. Chem. Phys., 1993, 98, 7838. [all data]
Drowart, Burns, et al., 1959
Drowart, J.; Burns, R.P.; DeMaria, G.; Inghram, M.G.,
Mass spectrometric study of carbon vapor,
J. Chem. Phys., 1959, 31, 1131. [all data]
Linnartz, Vaizert, et al., 2000
Linnartz, H.; Vaizert, O.; Motylewski, T.; Maier, J.P.,
The [sup 3]Σ[sub u][sup -]←X [sup 3]Σ[sub g][sup -] electronic spectrum of linear C[sub 4] in the gas phase,
J. Chem. Phys., 2000, 112, 22, 9777, https://doi.org/10.1063/1.481615
. [all data]
Freivogel, Grutter, et al., 1996
Freivogel, P.; Grutter, M.; Forney, D.; Maier, J.P.,
The 3Σu- ← X3Σg- electronic absorption spectrum of linear C4 in a neon matrix,
Chem. Phys. Lett., 1996, 249, 3-4, 191, https://doi.org/10.1016/0009-2614(95)01391-1
. [all data]
Xu, Burton, et al., 1997
Xu, C.; Burton, G.R.; Taylor, T.R.; Neumark, D.M.,
Photoelectron spectroscopy of C[sub 4][sup -], C[sub 6][sup -], and C[sub 8][sup -],
J. Chem. Phys., 1997, 107, 9, 3428, https://doi.org/10.1063/1.474715
. [all data]
Heath and Saykally, 1991
Heath, J.R.; Saykally, R.J.,
The structure of the C4 cluster radical,
J. Chem. Phys., 1991, 94, 4, 3271, https://doi.org/10.1063/1.459797
. [all data]
Smith, Agreiter, et al., 1994
Smith, A.M.; Agreiter, J.; Hartle, M.; Engel, C.; Bondybey, V.E.,
Rare gas matrix studies of absorption and fluorescence of reactive intermediates formed in discharges through acetylene,
Chem. Phys., 1994, 189, 2, 315, https://doi.org/10.1016/0301-0104(94)00299-1
. [all data]
Forney, Jacox, et al., 1995
Forney, D.; Jacox, M.E.; Thompson, W.E.,
The Infrared and Near-Infrared Spectra of HCC and DCC Trapped in Solid Neon,
J. Mol. Spectrosc., 1995, 170, 1, 178, https://doi.org/10.1006/jmsp.1995.1065
. [all data]
Tam, Macler, et al., 1997
Tam, S.; Macler, M.; Fajardo, M.E.,
Matrix isolation spectroscopy of laser ablated carbon species in Ne, D[sub 2], and H[sub 2] matrices,
J. Chem. Phys., 1997, 106, 22, 8955, https://doi.org/10.1063/1.474028
. [all data]
Wu, Chen, et al., 2009
Wu, Y.-J.; Chen, H.-F.; Camacho, C.; Sitek, H.A.; Hsu, S.-C.; Lin, M.-Y.; Chou, S.-L.; Ogilvie, J.F.; Cheng, B.-M.,
FORMATION AND IDENTIFICATION OF INTERSTELLAR MOLECULE LINEAR C,
Astrophys. J., 2009, 701, 1, 8, https://doi.org/10.1088/0004-637X/701/1/8
. [all data]
Shen and Graham, 1989
Shen, L.N.; Graham, W.R.M.,
Observation of an infrared frequency of the C4 molecule,
J. Chem. Phys., 1989, 91, 8, 5115, https://doi.org/10.1063/1.457603
. [all data]
Szczepanski, Ekern, et al., 1996
Szczepanski, J.; Ekern, S.; Chapo, C.; Vala, M.,
Infrared spectroscopy of matrix-isolated carbon clusters, with emphasis on C8 and C9,
Chem. Phys., 1996, 211, 1-3, 359, https://doi.org/10.1016/0301-0104(96)00212-1
. [all data]
Moazzen-Ahmadi and Thong, 1995
Moazzen-Ahmadi, N.; Thong, J.J.,
Infrared diode laser spectroscopy of C4. The ν3 + ν4 - ν4 sequence band,
Chem. Phys. Lett., 1995, 233, 4, 471, https://doi.org/10.1016/0009-2614(94)01467-A
. [all data]
Gakwaya, Abusara, et al., 2004
Gakwaya, S.; Abusara, Z.; Moazzen-Ahmadi, N.,
Vibrational hot bands of linear C4 and C5 arising from a bending vibration with two quanta in the lowest bend: the (ν3+2ν5)-2ν5 band of C4 and the (ν3+2ν7)-2ν7 band of C5,
Chem. Phys. Lett., 2004, 398, 4-6, 564, https://doi.org/10.1016/j.cplett.2004.09.130
. [all data]
Moazzen-Ahmadi, Thong, et al., 1994
Moazzen-Ahmadi, N.; Thong, J.J.; McKellar, A.R.W.,
Infrared diode laser spectroscopy of the ν3 fundamental and ν3+ν5-ν5 sequence bands of the C4 radical in a hollow cathode discharge,
J. Chem. Phys., 1994, 100, 6, 4033, https://doi.org/10.1063/1.466340
. [all data]
Withey, Shen, et al., 1991
Withey, P.A.; Shen, L.N.; Graham, W.R.M.,
Fourier transform far infrared spectroscopy of a C4 bending mode,
J. Chem. Phys., 1991, 95, 2, 820, https://doi.org/10.1063/1.461088
. [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]
Cheung and Graham, 1989
Cheung, H.M.; Graham, W.R.M.,
Electron-spin-resonance characterization of nonlinear C4 trapped in solid argon,
J. Chem. Phys., 1989, 91, 11, 6664, https://doi.org/10.1063/1.457385
. [all data]
Jiang and Graham, 1991
Jiang, Q.; Graham, W.R.M.,
Electron-paramagnetic-resonance study of the structure of C4 in solid Ne,
J. Chem. Phys., 1991, 95, 5, 3129, https://doi.org/10.1063/1.460870
. [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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