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C6H6+


Vibrational and/or electronic energy levels

Go To: Top, 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:   G


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Txx = 61320 ± 10 gas Asbrink, Lindholm, et al., 1970
Kimura, et al., 1981
Baltzer, Karlsson, et al., 1997


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1g 1 CH stretch 2790 ± 100 gas PE Asbrink, Lindholm, et al., 1970
2 Ring stretch 960 ± 10 gas PE Asbrink, Lindholm, et al., 1970
Baltzer, Karlsson, et al., 1997

State:   F


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Txx = 50265 ± 10 gas Asbrink, Lindholm, et al., 1970
Kimura, et al., 1981
Baltzer, Karlsson, et al., 1997


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1g 1 CH stretch 1694 ± 8 gas PE Baltzer, Karlsson, et al., 1997

State:   E


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Txx = 44700 ± 100 gas Kimura, et al., 1981
Baltzer, Karlsson, et al., 1997

State:   D


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Txx = 38220 ± 100 gas Kimura, et al., 1981
Baltzer, Karlsson, et al., 1997


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

e2g 18 Ring deform. 508 T gas PE Baltzer, Karlsson, et al., 1997

State:   C


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Txx = 25310 ± 100 gas Kimura, et al., 1981
Baltzer, Karlsson, et al., 1997
Tx = 24000 T Ne Bondybey, Miller, et al., 1980

State:   B


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 18117 gas B-X 510 550 Walter, Weinkauf, et al., 1989
Taylor, Goode, et al., 1995
Goode, Hofstein, et al., 1997
Baltzer, Karlsson, et al., 1997
Johnson, 2002
Kwon, Kim, et al., 2003
Tx = 18100 T Ar B,C-X 420 547 Miller and Andrews, 1980
Miller, Andrews, et al., 1980


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1g 1 CH stretch 2856 ± 10 gas PE Asbrink, Lindholm, et al., 1970
Baltzer, Karlsson, et al., 1997
2 Ring stretch 971 gas PE TPI Walter, Weinkauf, et al., 1989
Baltzer, Karlsson, et al., 1997
Kwon, Kim, et al., 2003
a2u 4 CH bend (E2u) 506 gas PRI Goode, Hofstein, et al., 1997
b2g 8 626 gas PRI TPI Johnson, 2002
Kwon, Kim, et al., 2003
e1u 14 CH bend (B1u) 551 gas PRI Goode, Hofstein, et al., 1997
e2g 16 Ring stretch 1520 ± 100 T gas PE Asbrink, Lindholm, et al., 1970
17 CH bend j=1/2 1226 gas TPI Kwon, Kim, et al., 2003
17 CH bend j=3/2 1065 gas TPI Kwon, Kim, et al., 2003
17 CH bend j=3/2 1034 gas TPI Kwon, Kim, et al., 2003
18 Ring def. j=1/2 654 gas PE PRI Asbrink, Lindholm, et al., 1970
Goode, Hofstein, et al., 1997
Baltzer, Karlsson, et al., 1997
Kwon, Kim, et al., 2003
18 Ring def. j=1/2 600 ± 30 T Ar AB Miller, Andrews, et al., 1980
18 Ring def. j=3/2 535 gas TPI Kwon, Kim, et al., 2003
18 Ring def. j=3/2 511 gas TPI Kwon, Kim, et al., 2003
e2u 19 CH bend (E2u) 635 gas PF PRI Walter, Weinkauf, et al., 1989
Goode, Hofstein, et al., 1997
19 CH bend (A2u) 579 gas PF PRI Walter, Weinkauf, et al., 1989
Goode, Hofstein, et al., 1997
20 Ring def. (E2u) 300 gas PF PRI Walter, Weinkauf, et al., 1989
Goode, Hofstein, et al., 1997
20 Ring deform. 228 gas PF PRI Walter, Weinkauf, et al., 1989
Goode, Hofstein, et al., 1997
Johnson, 2002
Kwon, Kim, et al., 2003

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1g 1 CH stretch 3082 gas TPI Kwon, Kim, et al., 2003, 2
2 Ring stretch 967 gas PE MPI Asbrink, Lindholm, et al., 1970
Long, Meek, et al., 1983
Muller, Fan, et al., 1989
Baltzer, Karlsson, et al., 1997
Burrill, Zhou, et al., 2003
2 Ring stretch 967 gas TPI Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
a2g 3 1286 gas TPI Burrill, Xhung, et al., 2004
a2u 4 CH deform. 697 vs I gas FE Bakker, Satink, et al., 2002
4 CH deform. 660 w m I gas FE Bakker, Satink, et al., 2002
4 CH deform. 629 vs I gas FE Bakker, Satink, et al., 2002
4 CH deform. 698 vs A I gas FE Satink, Piest, et al., 1999
4 CH deform. 661 w m A I gas FE Satink, Piest, et al., 1999
4 CH deform. 631 vs A I gas FE Satink, Piest, et al., 1999
b1u 5 CH stretch 3022 gas TPI Kwon, Kim, et al., 2003, 2
6 878 gas TPI Kwon, Kim, et al., 2003, 2
b2g 7 934 gas TPI Burrill, Xhung, et al., 2004
8 Ring deform. 420 gas PE TPI Long, Meek, et al., 1983
Goode, Hofstein, et al., 1997
Burrill, Zhou, et al., 2003
Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
b2u 9 1357 gas TPI Kwon, Kim, et al., 2003, 2
9 1351 m gas FE Bakker, Satink, et al., 2002
9 1346 w m A gas FE Satink, Piest, et al., 1999
10 1183 T gas TPI Kwon, Kim, et al., 2003, 2
e1g 11 CH bend (A2g) 986 gas TPI Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
11 CH bend (E2g) 843 gas MPI TPI Muller, Fan, et al., 1989
Kwon, Kim, et al., 2003, 2
11 CH bend (A1g) 724 gas TPI Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
e1u 12 CH stretch 3109 gas TPI Kwon, Kim, et al., 2003, 2
12 CH stretch 3097 gas FE Bakker, Satink, et al., 2002
12 CH stretch 3094 b A gas PF Dopfer, Olkhov, et al., 1999
12 CH stretch 3096 b gas PF Dopfer, Olkhov, et al., 1999
13 1420 gas TPI Kwon, Kim, et al., 2003, 2
13 1420 gas FE Bakker, Satink, et al., 2002
13 1410 w m A gas FE Satink, Piest, et al., 1999
14 948 w gas FE Bakker, Satink, et al., 2002
14 948 w A gas FE Satink, Piest, et al., 1999
e2g 15 CH stretch (E1g) 3062 gas TPI Kwon, Kim, et al., 2003, 2
15 CH stretch (B2g) 2848 gas TPI Kwon, Kim, et al., 2003, 2
16 Ring str. (B2g) 1563 gas TPI Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
16 Ring str. 1407 gas TPI Burrill, Xhung, et al., 2004
16 Ring str. (B1g) 1480 ± 10 T Ar LF Miller and Andrews, 1980
17 CH bend (E1g) 1255 gas PE TPI Asbrink, Lindholm, et al., 1970
Long, Meek, et al., 1983
Muller, Fan, et al., 1989
Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
17 CH bend (B2g) 1183 T gas TPI Kwon, Kim, et al., 2003, 2
17 CH bend (B1g) 1157 gas TPI Kwon, Kim, et al., 2003, 2
18 Ring def. (E1g) 676.4 gas TPE MPI Asbrink, Lindholm, et al., 1970
Long, Meek, et al., 1983
Muller, Fan, et al., 1989
Lindner, Sekiya, et al., 1993
Goode, Hofstein, et al., 1997
18 Ring def. (E1g) 676.4 gas TPI Baltzer, Karlsson, et al., 1997
Burrill, Zhou, et al., 2003
Burrill, Xhung, et al., 2004
18 Ring def. (E1g) 630 ± 10 T Ar LF Miller and Andrews, 1980
18 Ring def. (B2g) 365.4 gas PE MPI Lindner, Sekiya, et al., 1993
Goode, Hofstein, et al., 1997
Baltzer, Karlsson, et al., 1997
Burrill, Zhou, et al., 2003
Kwon, Kim, et al., 2003, 2
18 Ring def. (B2g) 365.4 gas TPI Burrill, Xhung, et al., 2004
18 Ring def. (B1g) 345.4 gas TPE MPI Long, Meek, et al., 1983
Lindner, Sekiya, et al., 1993
Goode, Hofstein, et al., 1997
Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
e2u 19 Ring deform. 1017 gas TPI Burrill, Xhung, et al., 2004
19 Ring deform. 994 gas TPI Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
20 Ring def. (B2u) 327 gas TPI Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
20 Ring def. (E1u) 305 gas PE TPI Long, Meek, et al., 1983
Muller, Fan, et al., 1989
Goode, Hofstein, et al., 1997
Baltzer, Karlsson, et al., 1997
Burrill, Zhou, et al., 2003
Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004
20 Ring def. (E1u) 305 gas FE Bakker, Satink, et al., 2002
20 Ring def. (B1u) 296 gas TPI Kwon, Kim, et al., 2003, 2
Burrill, Xhung, et al., 2004

Additional references: Jacox, 1994, page 388; Jacox, 1998, page 347; Jacox, 2003, page 368; Chewter, Sander, et al., 1987; Tsuchiya, Fujii, et al., 1989; Lindner, Sekiya, et al., 1993, 2; Neuhauser, Siglow, et al., 1997; Rennie, Johnson, et al., 1998; Ford, Lindner, et al., 2003

Notes

wWeak
mMedium
vsVery strong
IComponent of an inversion doublet
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.
xEnergy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.
xxEnergy separation between the band maxima of both the excited state and the ground state of a molecular cation, derived from a photoelectron spectrum.
bBroad
A0~1 cm-1 uncertainty

References

Go To: Top, 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.

Asbrink, Lindholm, et al., 1970
Asbrink, L.; Lindholm, E.; Edqvist, O., Jahn-Teller effect in the vibrational structure of the photoelectron spectrum of benzene, Chem. Phys. Lett., 1970, 5, 609. [all data]

Kimura, et al., 1981
Kimura, K., et al., Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, 1981, Halsted Press, New York. [all data]

Baltzer, Karlsson, et al., 1997
Baltzer, P.; Karlsson, L.; Wannberg, B.; Ohrwall, G.; Holland, D.M.P.; MacDonald, M.A.; Hayes, M.A.; von Niessen, W., An experimental and theoretical study of the valence shell photoelectron spectrum of the benzene molecule, Chem. Phys., 1997, 224, 1, 95, https://doi.org/10.1016/S0301-0104(97)00244-9 . [all data]

Bondybey, Miller, et al., 1980
Bondybey, V.E.; Miller, T.A.; English, J.H., Electronic absorption spectra of molecular cations, J. Chem. Phys., 1980, 72, 3, 2193, https://doi.org/10.1063/1.439316 . [all data]

Walter, Weinkauf, et al., 1989
Walter, K.; Weinkauf, R.; Boesl, U.; Schlag, E.W., Spectroscopy of the benzene cation: Resonance-enhanced multiphoton dissociation spectra of the B(E2g)<--X(E1g) transition, Chem. Phys. Lett., 1989, 155, 1, 8, https://doi.org/10.1016/S0009-2614(89)87351-8 . [all data]

Taylor, Goode, et al., 1995
Taylor, D.P.; Goode, J.G.; LeClaire, J.E.; Johnson, P.M., Photoinduced Rydberg ionization spectroscopy, J. Chem. Phys., 1995, 103, 14, 6293, https://doi.org/10.1063/1.470409 . [all data]

Goode, Hofstein, et al., 1997
Goode, J.G.; Hofstein, J.D.; Johnson, P.M., The observation of strong pseudo-Jahn--Teller activity in the benzene cation B [sup 2]E[sub 2g] state, J. Chem. Phys., 1997, 107, 6, 1703, https://doi.org/10.1063/1.474526 . [all data]

Johnson, 2002
Johnson, P.M., The Jahn--Teller effect in the lower electronic states of benzene cation. II. Vibrational analysis and coupling constants of the B [sup 2]E[sub 2g] state, J. Chem. Phys., 2002, 117, 22, 10001, https://doi.org/10.1063/1.1519007 . [all data]

Kwon, Kim, et al., 2003
Kwon, C.H.; Kim, H.L.; Kim, M.S., Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of benzene: Vibrational analysis of C[sub 6]H[sub 6][sup +] and C[sub 6]D[sub 6][sup +] in the B [sup 2]E[sub 2g] state, J. Chem. Phys., 2003, 119, 8, 4305, https://doi.org/10.1063/1.1592512 . [all data]

Miller and Andrews, 1980
Miller, J.H.; Andrews, L., Fluorescence spectrum of the benzene radical cation in solid argon, Chem. Phys. Lett., 1980, 72, 1, 90, https://doi.org/10.1016/0009-2614(80)80248-X . [all data]

Miller, Andrews, et al., 1980
Miller, J.H.; Andrews, L.; Lund, P.A.; Schatz, P.N., Argon matrix photolysis and photoionization studies of benzene. Absorption spectrum of benzene cation and benzene dimer cation, J. Chem. Phys., 1980, 73, 10, 4932, https://doi.org/10.1063/1.440023 . [all data]

Kwon, Kim, et al., 2003, 2
Kwon, C.H.; Kim, H.L.; Kim, M.S., Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of benzene: Vibrational analysis of C[sub 6]H[sub 6][sup +] and C[sub 6]D[sub 6][sup +] in the X [sup 2]E[sub 1g] state, J. Chem. Phys., 2003, 119, 1, 215, https://doi.org/10.1063/1.1577317 . [all data]

Long, Meek, et al., 1983
Long, S.R.; Meek, J.T.; Reilly, J.P., The laser photoelectron spectrum of gas phase benzene, J. Chem. Phys., 1983, 79, 7, 3206, https://doi.org/10.1063/1.446229 . [all data]

Muller, Fan, et al., 1989
Muller, G.; Fan, J.Y.; Lyman, J.L.; Schmid, W.E.; Kompa, K.L., Two-laser resonance-enhanced photoionization spectrum of benzene, J. Chem. Phys., 1989, 90, 7, 3490, https://doi.org/10.1063/1.455859 . [all data]

Burrill, Zhou, et al., 2003
Burrill, A.B.; Zhou, J.T.; Johnson, P.M., Mass-Analyzed Threshold Ionization Spectra of C, J. Phys. Chem. A, 2003, 107, 23, 4601, https://doi.org/10.1021/jp027643g . [all data]

Burrill, Xhung, et al., 2004
Burrill, A.B.; Xhung, Y.K.; Mann, H.A.; Johnson, P.M., The Jahn--Teller effect in the lower electronic states of benzene cation. III. The ground-state vibrations of C[sub 6]H[sub 6][sup +] and C[sub 6]D[sub 6][sup +], J. Chem. Phys., 2004, 120, 18, 8587, https://doi.org/10.1063/1.1691818 . [all data]

Bakker, Satink, et al., 2002
Bakker, J.M.; Satink, R.G.; von Helden, G.; Meijer, G., Infrared photodissociation spectroscopy of benzene???Ne,Ar complex cations, Phys. Chem. Chem. Phys., 2002, 4, 1, 24, https://doi.org/10.1039/b108221c . [all data]

Satink, Piest, et al., 1999
Satink, R.G.; Piest, H.; von Helden, G.; Meijer, G., The infrared spectrum of the benzene--Ar cation, J. Chem. Phys., 1999, 111, 24, 10750, https://doi.org/10.1063/1.480438 . [all data]

Dopfer, Olkhov, et al., 1999
Dopfer, O.; Olkhov, R.V.; Maier, J.P., Infrared photodissociation spectra of the C--H stretch vibrations of C[sub 6]H[sub 6][sup +]--Ar, C[sub 6]H[sub 6][sup +]--N[sub 2], and C[sub 6]H[sub 6][sup +]--(CH[sub 4])[sub 1--4], J. Chem. Phys., 1999, 111, 24, 10754, https://doi.org/10.1063/1.480492 . [all data]

Lindner, Sekiya, et al., 1993
Lindner, R.; Sekiya, H.; Muller-Dethlefs, K., Dynamischer Jahn-Teller-Effekt im Benzol-Kation: Rotationsaufgelöste ZEKE Photoelektronenspektren derv6(e2g)-Mode, Angew. Chem., 1993, 105, 9, 1384, https://doi.org/10.1002/ange.19931050923 . [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]

Chewter, Sander, et al., 1987
Chewter, L.A.; Sander, M.; Muller-Dethlefs, K.; Schalg, E.W., High resolution zero kinetic energy photoelectron spectroscopy of benzene and determination of the ionization potential, J. Chem. Phys., 1987, 86, 4737. [all data]

Tsuchiya, Fujii, et al., 1989
Tsuchiya, Y.; Fujii, M.; Ito, M., Electronic spectra of isolated cations in supersonic jets by mass-selected ion-dip spectroscopy. Cations of benzene, p-difluorobenzene, and 1,3,5-trifluorobenzene, J. Chem. Phys., 1989, 90, 12, 6965, https://doi.org/10.1063/1.456272 . [all data]

Lindner, Sekiya, et al., 1993, 2
Lindner, R.; Sekiya, H.; Beyl, B.; Muller-Dethlefs, K., Struktur und Symmetrie des Benzol-Kations, Angew. Chem., 1993, 105, 4, 631, https://doi.org/10.1002/ange.19931050439 . [all data]

Neuhauser, Siglow, et al., 1997
Neuhauser, R.G.; Siglow, K.; Neusser, H.J., High n Rydberg spectroscopy of benzene: Dynamics, ionization energy and rotational constants of the cation, J. Chem. Phys., 1997, 106, 3, 896, https://doi.org/10.1063/1.473170 . [all data]

Rennie, Johnson, et al., 1998
Rennie, E.E.; Johnson, C.A.F.; Parker, J.E.; Holland, D.M.P.; Shaw, D.A.; Hayes, M.A., A photoabsorption, photodissociation and photoelectron spectroscopy study of C6H6 and C6D6, Chem. Phys., 1998, 229, 1, 107, https://doi.org/10.1016/S0301-0104(97)00373-X . [all data]

Ford, Lindner, et al., 2003
Ford, M.; Lindner, R.; Muller-Dethlefs, K., Fully rotationally resolved ZEKE photoelectron spectroscopy of C, Mol. Phys., 2003, 101, 4-5, 705, https://doi.org/10.1080/0026897021000054916 . [all data]


Notes

Go To: Top, Vibrational and/or electronic energy levels, References