NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1839	5.437	2.69	A₁	0.9097
1804	5.543	20.8	B₂	0.9097
1554	6.436	11	A₁	0.9691
1536	6.511	0.0013	B₂	0.9691
1456	6.867	1.93	A₁	0.9691
1454	6.878	15.1	B₂	0.9691
1445	6.922	17	B₂	0.9691
1442	6.937	16	A₁	0.9691
1392	7.182	53.3	B₂	0.9691
1356	7.373	12.9	A₁	0.9691
1304	7.671	1.57	A₁	0.9691
1277	7.832	62.2	B₂	0.9691
1262	7.926	12.4	B₂	0.9691
1248	8.015	32.3	A₁	0.9691
1200	8.331	6.39	A₁	0.9691
1168	8.564	0.744	B₂	0.9691
1061	9.422	6.5	B₂	0.9794
1037	9.64	2.86	A₁	0.9794
921.8	10.85	15.5	A₁	0.9794
865.6	11.55	13.5	B₂	0.9794
846.7	11.81	11.1	A₁	0.9794
763.4	13.1	42.5	B₂	0.9794
757	13.21	0.493	B₁	0.9794
733.9	13.62	0	A₂	0.9794
644.8	15.51	0.0728	A₁	0.9794
625.7	15.98	1.67	B₁	0.9794
623.9	16.03	5.44	A₁	0.9794
608.9	16.42	3.67	B₂	0.9794
571.7	17.49	0	A₂	0.9794
547.4	18.27	11.1	A₁	0.9794
544.3	18.37	3.79	B₂	0.9794
498.2	20.07	0.725	B₁	0.9794
476.8	20.97	46.7	A₁	0.9794
463.5	21.58	72.3	B₂	0.9794
434.4	23.02	0	A₂	0.9794
431.4	23.18	0.0726	B₂	0.9794
429.5	23.29	0.0273	B₁	0.9794
426.5	23.45	9.93	B₂	0.9794
416.6	24	1.02	A₁	0.9794
400.7	24.96	3.51	B₁	0.9794
389.7	25.66	0	A₂	0.9794
337.7	29.61	0.618	B₁	0.9794
334.6	29.89	0	A₂	0.9794
289.7	34.52	1.13	A₁	0.9794
287.8	34.75	0	A₂	0.9794
209.9	47.65	0.0006	B₁	0.9794
135.4	73.83	0	A₂	0.9794
82.71	120.9	0.0022	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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