NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1844	5.424	1.061	A₁	0.9097
1811	5.522	29.49	B₂	0.9097
1524	6.563	12.83	A₁	0.9523
1506	6.639	0.0004	B₂	0.9523
1438	6.953	0.0025	A₁	0.9523
1436	6.964	21.44	B₂	0.9523
1424	7.024	4.14	B₂	0.9523
1421	7.039	12.22	A₁	0.9523
1370	7.297	51.01	B₂	0.9523
1334	7.494	11.76	A₁	0.9523
1283	7.793	0.4662	A₁	0.9523
1251	7.995	70.49	B₂	0.9523
1236	8.092	1.093	B₂	0.9523
1230	8.129	26.89	A₁	0.9523
1177	8.494	6.353	A₁	0.9523
1153	8.675	0.1048	B₂	0.9523
1039	9.625	5.327	B₂	0.9563
1016	9.84	2.38	A₁	0.9563
911.5	10.97	16.95	A₁	0.9563
863.2	11.58	3.47	B₂	0.9563
834.1	11.99	6.138	A₁	0.9563
775.7	12.89	53.93	B₂	0.9563
747.5	13.38	0.2866	B₁	0.9563
722.2	13.85	0	A₂	0.9563
660.7	15.14	5.539	A₁	0.9563
645.6	15.49	2	B₂	0.9563
635.2	15.74	7.928	A₁	0.9563
626.5	15.96	1.563	B₁	0.9563
586	17.06	0	A₂	0.9563
557.4	17.94	7.51	A₁	0.9563
547.6	18.26	7.231	B₂	0.9563
535.1	18.69	47.85	B₂	0.9563
526.5	18.99	0.7005	B₁	0.9563
516.6	19.36	32.49	A₁	0.9563
484.7	20.63	0	A₂	0.9563
480.7	20.8	0.2174	B₁	0.9563
452.9	22.08	0	A₂	0.9563
447.5	22.35	0.4899	B₁	0.9563
439.2	22.77	2.12	B₂	0.9563
431.5	23.17	2.097	B₂	0.9563
428.8	23.32	1.55	A₁	0.9563
338.5	29.54	0.1864	B₁	0.9563
325.7	30.71	0	A₂	0.9563
289.4	34.56	0	A₂	0.9563
288.1	34.71	0.5366	A₁	0.9563
209.6	47.7	0.0058	B₁	0.9563
135.3	73.94	0	A₂	0.9563
74.06	135	0.0253	B₁	0.9563

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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