NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1906	5.246	0.1067	A₁	0.9097
1755	5.698	39.3	B₂	0.9097
1751	5.712	93.26	A₁	0.9097
1727	5.792	1.342	B₂	0.9691
1684	5.938	58.5	A₁	0.9691
1469	6.807	100.9	B₂	0.9691
1438	6.955	4.005	A₁	0.9691
1385	7.222	0.2122	A₁	0.9691
1334	7.495	15.06	B₂	0.9691
1220	8.198	0.5189	B₂	0.9691
1194	8.378	41.26	A₁	0.9691
993.9	10.06	47.64	A₁	0.9794
959.7	10.42	89.55	B₂	0.9794
878.9	11.38	26.95	A₁	0.9794
829.5	12.06	3.645	B₂	0.9794
677.1	14.77	0	A₂	0.9794
652.9	15.32	0.7833	A₁	0.9794
622.7	16.06	0.3178	B₁	0.9794
619	16.15	46.23	B₂	0.9794
553.3	18.07	3.35	B₂	0.9794
504.6	19.82	0	A₂	0.9794
493.7	20.26	16.2	A₁	0.9794
486.6	20.55	44.77	B₂	0.9794
471.7	21.2	0.0552	B₁	0.9794
425.7	23.49	6.982	A₁	0.9794
421.7	23.71	0	A₂	0.9794
398.1	25.12	17.1	B₂	0.9794
288.1	34.71	0	A₂	0.9794
269.6	37.09	0.4531	B₁	0.9794
264.4	37.82	80.95	A₁	0.9794
225.8	44.28	7.94	A₁	0.9794
207	48.3	0	A₂	0.9794
191.9	52.12	4.618	B₁	0.9794
181.3	55.15	220.4	B₂	0.9794
139.5	71.67	0	A₂	0.9794
110.9	90.17	0.3078	B₁	0.9794

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS