NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3602	2.776	55.5	A	0.9597
3562	2.808	7.95	A	0.9597
3079	3.248	6.33	A	0.9597
3070	3.258	20	A	0.9597
3061	3.267	1.78	A	0.9597
3061	3.267	33.4	A	0.9597
3042	3.287	17	A	0.9597
3038	3.292	10.2	A	0.9597
2871	3.484	35.3	A	0.9597
1633	6.123	1.6	A	0.9691
1590	6.29	65	A	0.9691
1536	6.512	93.6	A	0.9691
1487	6.727	10.8	A	0.9691
1422	7.035	26.3	A	0.9691
1405	7.119	7.04	A	0.9691
1371	7.293	26.3	A	0.9691
1367	7.317	117	A	0.9691
1332	7.506	3.65	A	0.9691
1314	7.611	1.3	A	0.9691
1264	7.909	65.1	A	0.9691
1251	7.993	58.7	A	0.9691
1211	8.255	8.6	A	0.9691
1203	8.314	20.9	A	0.9691
1183	8.451	104	A	0.9691
1150	8.697	85.3	A	0.9691
1144	8.743	12.6	A	0.9691
1121	8.923	20.5	A	0.9691
1071	9.333	2.21	A	0.9794
983.4	10.17	84.7	A	0.9794
969.6	10.31	9.22	A	0.9794
960.8	10.41	15.6	A	0.9794
905.8	11.04	6.95	A	0.9794
887.5	11.27	0.892	A	0.9794
851.4	11.74	93.4	A	0.9794
840.9	11.89	8.51	A	0.9794
794.1	12.59	28	A	0.9794
759.6	13.16	8.24	A	0.9794
752.6	13.29	11.3	A	0.9794
737.9	13.55	4.68	A	0.9794
699.2	14.3	2.54	A	0.9794
693.2	14.43	2.39	A	0.9794
605.5	16.51	6.72	A	0.9794
600.1	16.66	3.72	A	0.9794
568.1	17.6	0.481	A	0.9794
480	20.83	1.81	A	0.9794
462.9	21.6	0.314	A	0.9794
435.8	22.95	1.98	A	0.9794
419	23.87	1.31	A	0.9794
386.5	25.87	39.8	A	0.9794
377.3	26.5	37.5	A	0.9794
347.3	28.79	11.2	A	0.9794
328.1	30.48	118	A	0.9794
276.1	36.22	0.616	A	0.9794
229.2	43.64	1.24	A	0.9794
201	49.76	3.96	A	0.9794
113.7	87.97	0.336	A	0.9794
70.1	142.7	0.0916	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