Tetracarbon


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
Δfgas970.69kJ/molReviewChase, 1998Data last reviewed in December, 1969
Quantity Value Units Method Reference Comment
gas,1 bar228.32J/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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1200.1200. - 6000.
A 34.8664084.02309
B 84.348181.746470
C -55.64804-0.340843
D 13.827620.022954
E -0.468144-8.928448
F 955.4373924.1703
G 245.0837300.4342
H 970.6880970.6880
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1969 Data last reviewed in December, 1969

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 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 ± 0.010LPESArnold, Bradforth, et al., 1991Linear structure for both anion and neutral. Bound state 37.063 kcal/mol up: Zhao, de Beer, et al., 1996; B
3.70 ± 0.10LPESYang, Taylor, et al., 1989EA given is Vertical Detachment Energy. probably linear structure.; B
2.10 ± 0.10LPDVager, Feldman, et al., 1991Cyclic 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 ± 0.35PERamathan, Zimmerman, et al., 1993LL
12.6EIDrowart, Burns, et al., 1959RDSH

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:   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)
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, 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]

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

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