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:
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Gas phase thermochemistry data
Go To: Top, 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 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase 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: 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, 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]
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]
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]
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, Vibrational and/or electronic energy levels, 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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