NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3602	2.776	52.7	A	0.9597
3569	2.802	8.36	A	0.9597
3109	3.217	5.22	A	0.9597
3085	3.241	15.1	A	0.9597
3068	3.259	10.4	A	0.9597
3058	3.27	35.6	A	0.9597
3038	3.292	10.2	A	0.9597
3037	3.293	25.6	A	0.9597
2806	3.564	61.7	A	0.9597
1597	6.263	25.9	A	0.9691
1576	6.347	45	A	0.9691
1526	6.551	4.75	A	0.9691
1482	6.749	53.5	A	0.9691
1454	6.877	4.61	A	0.9691
1413	7.077	7.34	A	0.9691
1393	7.179	8.81	A	0.9691
1355	7.378	31.8	A	0.9691
1327	7.533	30	A	0.9691
1289	7.756	9.76	A	0.9691
1279	7.822	117	A	0.9691
1237	8.085	9.64	A	0.9691
1211	8.254	51	A	0.9691
1197	8.355	15.2	A	0.9691
1161	8.61	150	A	0.9691
1157	8.644	11.4	A	0.9691
1150	8.695	6.14	A	0.9691
1081	9.249	2.51	A	0.9691
1075	9.298	5.52	A	0.9794
1032	9.686	24.4	A	0.9794
999.9	10	37.5	A	0.9794
944.6	10.59	6.51	A	0.9794
929.3	10.76	2.91	A	0.9794
921.3	10.85	41.6	A	0.9794
864.8	11.56	14.7	A	0.9794
855.8	11.69	1.01	A	0.9794
799	12.52	2.77	A	0.9794
786.9	12.71	8.33	A	0.9794
766.5	13.05	20.5	A	0.9794
747.9	13.37	52	A	0.9794
690.9	14.47	3.43	A	0.9794
675.5	14.8	25.8	A	0.9794
613.4	16.3	2.45	A	0.9794
552.6	18.1	1.79	A	0.9794
534.8	18.7	3.18	A	0.9794
509.7	19.62	5.86	A	0.9794
494.9	20.21	1.1	A	0.9794
475.9	21.01	2.51	A	0.9794
445.6	22.44	3.17	A	0.9794
409.5	24.42	3.52	A	0.9794
354.6	28.2	109	A	0.9794
316.4	31.6	0.844	A	0.9794
256	39.06	10.9	A	0.9794
255.3	39.16	7.88	A	0.9794
243.1	41.14	86.9	A	0.9794
170.4	58.68	11.9	A	0.9794
138	72.44	1.58	A	0.9794
42.35	236.1	0.166	A	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