CH2CCH+

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:   A
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 37330 ± 30 Ne A-X 246 268 Wyss, Riaplov, et al., 2001
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a' 4 1629 ± 50 Ne AB Wyss, Riaplov, et al., 2001
11 667 ± 50 Ne AB Wyss, Riaplov, et al., 2001

State:   a
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 13900 gas Minsek and Chen, 1990

State:   X

Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 1 CH stretch 3235 A gas PF Ricks, Douberly, et al., 2010
Duncan, 2012
1 CH stretch 3139 gas PF Dopfer, Roth, et al., 2002
Roth and Dopfer, 2002
2 CH2 s-stretch 3004 A gas PF Ricks, Douberly, et al., 2010
3 CC stretch 2086 ± 15 gas PE Gao, Lu, et al., 2012
3 CC stretch 2077 A gas PF Ricks, Douberly, et al., 2010
3 CC stretch 2080 Ne IR Wyss, Riaplov, et al., 2001
4 CH2 scissor 1445 A gas PF Ricks, Douberly, et al., 2010
5 C-C stretch 1120 ± 15 gas PE Gao, Lu, et al., 2012
5 C-C stretch 1119 A gas PF Ricks, Douberly, et al., 2010
Botschwina, Oswald, et al., 2011
b1 6 CH2 OPLA 1111 A gas PF Ricks, Douberly, et al., 2010
7 858 ± 15 gas PE Gao, Lu, et al., 2012
b2 9 CH2 a-stretch 3093 A T gas PF Ricks, Douberly, et al., 2010
Botschwina, Oswald, et al., 2011
9 CH2 a-stretch 3113 gas PF Roth and Dopfer, 2002

Additional references: Jacox, 1994, page 312; Jacox, 2003, page 313

Notes

TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.
A0~1 cm-1 uncertainty

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Wyss, Riaplov, et al., 2001
Wyss, M.; Riaplov, E.; Maier, J.P., Electronic and infrared spectra of H[sub 2]C[sub 3]H[sup +] and cyclic C[sub 3]H[sub 3][sup +] in neon matrices, J. Chem. Phys., 2001, 114, 23, 10355, https://doi.org/10.1063/1.1367394 . [all data]

Minsek and Chen, 1990
Minsek, D.W.; Chen, P., Photoelectron spectrum of the propargyl radical in a supersonic beam, J. Phys. Chem., 1990, 94, 8399. [all data]

Ricks, Douberly, et al., 2010
Ricks, A.M.; Douberly, G.E.; Schleyer, P. vonR.; Duncan, M.A., Communications: Infrared spectroscopy of gas phase C[sub 3]H[sub 3]+] ions: The cyclopropenyl and propargyl cations, J. Chem. Phys., 2010, 132, 5, 051101, https://doi.org/10.1063/1.3298881 . [all data]

Duncan, 2012
Duncan, M.A., Infrared Laser Spectroscopy of Mass-Selected Carbocations, J. Phys. Chem. A, 2012, 116, 47, 11477, https://doi.org/10.1021/jp309037d . [all data]

Dopfer, Roth, et al., 2002
Dopfer, O.; Roth, D.; Maier, J.P., Infrared Spectra of C, J. Am. Chem. Soc., 2002, 124, 3, 494, https://doi.org/10.1021/ja012004p . [all data]

Roth and Dopfer, 2002
Roth, D.; Dopfer, O., Site-specific interaction between hydrocarbon cations and inert ligands: IR spectra of isomeric C3H3+???L dimers (L???=???Ne,Ar,O2,N2,CO2), Phys. Chem. Chem. Phys., 2002, 4, 20, 4855, https://doi.org/10.1039/b206170h . [all data]

Gao, Lu, et al., 2012
Gao, H.; Lu, Z.; Yang, L.; Zhou, J.; Ng, C.Y., Communication: A vibrational study of propargyl cation using the vacuum ultraviolet laser velocity-map imaging photoelectron method, J. Chem. Phys., 2012, 137, 16, 161101, https://doi.org/10.1063/1.4764306 . [all data]

Botschwina, Oswald, et al., 2011
Botschwina, P.; Oswald, R.; Rauhut, G., Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species, Phys. Chem. Chem. Phys., 2011, 13, 17, 7921, https://doi.org/10.1039/c1cp20206e . [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, 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]

Notes

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