NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1845	5.421	3.84	A	0.9097
1800	5.554	1.19	A	0.9097
1760	5.681	4.61	A	0.9097
1716	5.827	11.6	A	0.9097
1522	6.571	17.4	A	0.9691
1493	6.697	1.13	A	0.9691
1475	6.781	4.95	A	0.9691
1440	6.944	5.46	A	0.9691
1422	7.034	22.4	A	0.9691
1398	7.156	15.1	A	0.9691
1388	7.205	26.8	A	0.9691
1369	7.307	18	A	0.9691
1357	7.372	15.5	A	0.9691
1333	7.504	13.6	A	0.9691
1294	7.727	9.83	A	0.9691
1265	7.907	16.4	A	0.9691
1259	7.942	36.1	A	0.9691
1244	8.036	15	A	0.9691
1222	8.181	32.5	A	0.9691
1196	8.364	8.65	A	0.9691
1177	8.498	10.1	A	0.9691
1112	8.991	8.9	A	0.9691
1099	9.103	0.659	A	0.9691
1074	9.308	14	A	0.9794
1060	9.438	8.03	A	0.9794
1018	9.822	19.3	A	0.9794
956.6	10.45	13.8	A	0.9794
921	10.86	15.7	A	0.9794
868.7	11.51	4.73	A	0.9794
783	12.77	2.67	A	0.9794
766.8	13.04	14.4	A	0.9794
743.4	13.45	20.3	A	0.9794
738.2	13.55	9.51	A	0.9794
737	13.57	6.63	A	0.9794
719.6	13.9	1.37	A	0.9794
692	14.45	0.981	A	0.9794
671.5	14.89	2.09	A	0.9794
662.1	15.1	13.5	A	0.9794
625.3	15.99	0.497	A	0.9794
619.9	16.13	4.04	A	0.9794
608.1	16.44	0.851	A	0.9794
585.2	17.09	5.49	A	0.9794
560.3	17.85	1.54	A	0.9794
546.8	18.29	6.86	A	0.9794
527.9	18.94	18.9	A	0.9794
497.5	20.1	35.6	A	0.9794
471	21.23	1.48	A	0.9794
469.1	21.32	25.8	A	0.9794
467.5	21.39	4.59	A	0.9794
446.6	22.39	0.492	A	0.9794
441.7	22.64	20	A	0.9794
436.1	22.93	35	A	0.9794
424.9	23.53	2.47	A	0.9794
417.6	23.95	13.5	A	0.9794
416.6	24	38.4	A	0.9794
403.2	24.8	13.6	A	0.9794
395.8	25.27	6.77	A	0.9794
385.8	25.92	9.94	A	0.9794
378.2	26.44	3.7	A	0.9794
365.2	27.38	0.325	A	0.9794
350.8	28.51	0.386	A	0.9794
322.7	30.99	0.14	A	0.9794
291.3	34.33	0.52	A	0.9794
278.2	35.95	0.109	A	0.9794
236	42.37	0.0904	A	0.9794
206.4	48.44	0.0889	A	0.9794
183.3	54.55	0.059	A	0.9794
110.5	90.49	0.0067	A	0.9794
88.1	113.5	0.0377	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