NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1817	5.504	3.85	A	0.9097
1646	6.077	7.75	A	0.9691
1571	6.364	5.05	A	0.9691
1557	6.421	7.67	A	0.9691
1557	6.422	0.666	A	0.9691
1534	6.518	3.46	A	0.9691
1491	6.707	8.23	A	0.9691
1473	6.788	9.24	A	0.9691
1467	6.818	5.52	A	0.9691
1452	6.889	29.8	A	0.9691
1406	7.112	2.13	A	0.9691
1343	7.445	51.4	A	0.9691
1331	7.516	2.99	A	0.9691
1317	7.592	13	A	0.9691
1285	7.782	3.61	A	0.9691
1266	7.897	28.6	A	0.9691
1244	8.04	10.1	A	0.9691
1236	8.089	35.1	A	0.9691
1218	8.213	16	A	0.9691
1192	8.391	23.8	A	0.9691
1169	8.554	1.44	A	0.9691
1140	8.772	12.3	A	0.9691
1074	9.309	1.93	A	0.9794
1065	9.388	2.16	A	0.9794
1026	9.742	0.0204	A	0.9794
929.5	10.76	1.03	A	0.9794
897	11.15	10.8	A	0.9794
820.8	12.18	10.1	A	0.9794
795.4	12.57	6.23	A	0.9794
781.6	12.79	19.3	A	0.9794
774.9	12.91	0.222	A	0.9794
733.3	13.64	7.57	A	0.9794
727.6	13.74	2.71	A	0.9794
690.6	14.48	0.299	A	0.9794
681.7	14.67	0.324	A	0.9794
604	16.56	0.419	A	0.9794
598.2	16.72	0.009	A	0.9794
597.6	16.73	22.8	A	0.9794
582.7	17.16	1.25	A	0.9794
580.2	17.24	0.492	A	0.9794
562.5	17.78	1.06	A	0.9794
549.1	18.21	2.86	A	0.9794
529.2	18.9	11	A	0.9794
523.7	19.1	0.0059	A	0.9794
500.9	19.96	21.1	A	0.9794
469.3	21.31	1.41	A	0.9794
449.7	22.23	58.3	A	0.9794
445.5	22.45	2.42	A	0.9794
428.5	23.34	7.09	A	0.9794
415.5	24.07	0.0057	A	0.9794
405.5	24.66	0.846	A	0.9794
384.7	25.99	6.41	A	0.9794
380.7	26.27	1.89	A	0.9794
365.4	27.36	4.27	A	0.9794
352.8	28.34	2.55	A	0.9794
349.2	28.63	2.07	A	0.9794
339.8	29.43	0.408	A	0.9794
299.6	33.38	0.0578	A	0.9794
297.5	33.61	0.001	A	0.9794
255.8	39.1	0.865	A	0.9794
246	40.66	0.0074	A	0.9794
242.2	41.29	0.0439	A	0.9794
197.4	50.67	0.0276	A	0.9794
126.7	78.93	0.0919	A	0.9794
94.53	105.8	0.0006	A	0.9794
54.74	182.7	0.0515	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