NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.218	0.0677	A	0.9597
3103	3.223	0.0552	A	0.9597
3101	3.225	0.0663	A	0.9597
3092	3.235	0.0601	A	0.9597
3089	3.237	0.36	A	0.9597
3083	3.243	0.0789	A	0.9597
3081	3.246	0.359	A	0.9597
3033	3.297	7.9	A	0.9597
2977	3.36	0.244	A	0.9597
2926	3.417	5.64	A	0.9597
1591	6.286	3.94	A	0.9691
1534	6.517	46.1	A	0.9691
1521	6.573	65.4	A	0.9691
1484	6.738	7.02	A	0.9691
1470	6.802	3.8	A	0.9691
1453	6.883	15.5	A	0.9691
1441	6.941	10.9	A	0.9691
1430	6.991	3.39	A	0.9691
1405	7.119	26.5	A	0.9691
1387	7.209	25.7	A	0.9691
1370	7.3	0.0674	A	0.9691
1351	7.402	32.5	A	0.9691
1269	7.878	13.5	A	0.9691
1223	8.176	158	A	0.9691
1219	8.204	39.2	A	0.9691
1174	8.516	3.82	A	0.9691
1167	8.565	24.8	A	0.9691
1113	8.987	9.86	A	0.9691
1077	9.286	4.36	A	0.9691
1067	9.368	4.4	A	0.9794
1035	9.661	24.5	A	0.9794
1030	9.71	4.65	A	0.9794
1004	9.957	0.0218	A	0.9794
996.7	10.03	0.0179	A	0.9794
973.7	10.27	0.849	A	0.9794
969.3	10.32	1.67	A	0.9794
932	10.73	0.851	A	0.9794
882	11.34	0	A	0.9794
847.7	11.8	1.95	A	0.9794
786.2	12.72	0.115	A	0.9794
780.7	12.81	39.8	A	0.9794
756.1	13.23	36.8	A	0.9794
729.2	13.71	2.11	A	0.9794
687.8	14.54	5.26	A	0.9794
586.7	17.04	0.004	A	0.9794
549	18.21	3	A	0.9794
492.6	20.3	0.785	A	0.9794
484.3	20.65	3.92	A	0.9794
449.2	22.26	0.749	A	0.9794
434.4	23.02	1.77	A	0.9794
430.4	23.23	0.16	A	0.9794
387.9	25.78	4.08	A	0.9794
275.8	36.25	0.0317	A	0.9794
226.8	44.09	2.46	A	0.9794
160.8	62.18	2.26	A	0.9794
118.2	84.63	0.0158	A	0.9794
101.4	98.65	1.67	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