NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1708	5.854	141	A	0.9097
1689	5.92	74.7	A	0.9097
1683	5.941	8.35	A	0.9691
1620	6.172	5.9	A	0.9691
1567	6.382	18	A	0.9691
1520	6.581	1.19	A	0.9691
1510	6.625	0.773	A	0.9691
1489	6.718	71.1	A	0.9691
1469	6.807	2.83	A	0.9691
1432	6.981	21.2	A	0.9691
1369	7.302	0.855	A	0.9691
1336	7.483	20.6	A	0.9691
1332	7.508	3	A	0.9691
1309	7.639	20.9	A	0.9691
1278	7.824	5.43	A	0.9691
1254	7.976	5.72	A	0.9691
1248	8.013	14.7	A	0.9691
1223	8.175	18.5	A	0.9691
1214	8.239	13.8	A	0.9691
1173	8.525	47.5	A	0.9691
1133	8.824	38.6	A	0.9691
1125	8.886	8.19	A	0.9691
1058	9.453	11	A	0.9794
1032	9.688	17.3	A	0.9794
1019	9.818	15.1	A	0.9794
876.2	11.41	3.07	A	0.9794
845.7	11.82	13.8	A	0.9794
769.4	13	17.8	A	0.9794
754.6	13.25	8.03	A	0.9794
740.5	13.51	42.6	A	0.9794
715.3	13.98	2.02	A	0.9794
690.8	14.48	30.8	A	0.9794
667	14.99	18.3	A	0.9794
659.7	15.16	2.21	A	0.9794
646.3	15.47	2.43	A	0.9794
599.9	16.67	7.65	A	0.9794
596.3	16.77	4.41	A	0.9794
570.6	17.53	27.1	A	0.9794
561.3	17.82	11.4	A	0.9794
550.6	18.16	24	A	0.9794
530.9	18.84	5.24	A	0.9794
516.5	19.36	5.98	A	0.9794
491.6	20.34	7.74	A	0.9794
478	20.92	7.74	A	0.9794
472.7	21.16	59	A	0.9794
469	21.32	8.97	A	0.9794
451.9	22.13	2.94	A	0.9794
426.8	23.43	0.77	A	0.9794
421.1	23.75	40.4	A	0.9794
394.6	25.34	27.9	A	0.9794
377.8	26.47	8.74	A	0.9794
368.9	27.11	28.1	A	0.9794
344.3	29.05	1.73	A	0.9794
296.9	33.68	28.9	A	0.9794
293.3	34.1	43.9	A	0.9794
287.3	34.81	3.07	A	0.9794
265.5	37.66	2.07	A	0.9794
264.1	37.86	7.79	A	0.9794
229.1	43.65	37.7	A	0.9794
215.9	46.31	218	A	0.9794
192.4	51.96	75.5	A	0.9794
172.8	57.87	2.75	A	0.9794
148.1	67.52	9.88	A	0.9794
133.4	74.97	0.773	A	0.9794
98.99	101	1.72	A	0.9794
57.17	174.9	0.617	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