NASA Ames PAH IR Spectroscopic Database

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C₂₀H₁₂⁺

uid	394
scaling factor	multiple (3)

Transitions — Left-clk & drag: Zoom; Right-clk: reset

This species has a counterpart in the experimental library

Details

Hudgins, D.M., Bauschlicher, Jr., C.W., Allamandola, L.J., Fetzer, J.C., "Infrared Spectroscopy of Matrix Isolated Polycyclic Aromatic Hydrocarbon Ions. 5. PAHs Incorporating a Cyclopentadienyl Ring", 2000, J. Phys. Chem. A, 104, 3655 doi:10.1021/jp993940i
Bauschlicher, Jr., C.W., Hudgins, D.M., Allamandola, L.J., "The Infrared Spectra of Polycyclic Aromatic Hydrocarbons Containing a Five-membered Ring: Symmetry breaking and the B3LYP Functional", 1999, Theor. Chem. Acc., 103, 154 doi:10.1007/s002140050526

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

v3.20 Sep 12, 2019:
- comment updated
v3.00 Aug 18, 2017:
- properties updated
- transitions updated
- vibrations updated
- comment updated
v2.00 Oct 29, 2013:
- vibrations updated
v1.32 Jun 01, 2013:
- properties updated
- transitions updated
- vibrations updated
v1.11 Apr 16, 2010:
- properties updated
- transitions updated
- geometry updated
v1.10 Oct 14, 2009:
- properties updated
- transitions updated
v1.00 Dec 02, 2008:
- added

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS