NASA Ames PAH IR Spectroscopic Database

You need a browser with JavaScript support in order to view the molecule in 3D

C₉₆H₂₅

uid	686
scaling factor	multiple (3)

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

Details

Bauschlicher, Jr., C.W., Ricca, A., "The Infrared Spectra of Câ‚‰â‚†Hâ‚‚â‚… Compared with That of Câ‚‰â‚†Hâ‚‚â‚„", 2014, Theo. Chem. Acc., 133, 1454 doi:10.1007/s00214-014-1454-0

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

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:
- 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