NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3498	2.859	7.63	A	0.9597
3404	2.938	14.7	A	0.9597
3076	3.251	32	A	0.9597
3063	3.265	51.4	A	0.9597
3061	3.267	15.9	A	0.9597
3049	3.28	0.255	A	0.9597
3045	3.284	16	A	0.9597
3043	3.286	5.99	A	0.9597
3039	3.291	16	A	0.9597
1647	6.073	193	A	0.9691
1634	6.12	15.7	A	0.9691
1614	6.196	14.4	A	0.9691
1578	6.336	1.34	A	0.9691
1522	6.571	37.8	A	0.9691
1478	6.765	19.8	A	0.9691
1454	6.877	3.74	A	0.9691
1387	7.21	20.1	A	0.9691
1378	7.259	1.52	A	0.9691
1368	7.309	2.77	A	0.9691
1285	7.781	49.1	A	0.9691
1258	7.948	4.91	A	0.9691
1224	8.167	17	A	0.9691
1184	8.444	19	A	0.9691
1154	8.668	1.08	A	0.9691
1149	8.7	8.18	A	0.9691
1120	8.926	3.83	A	0.9691
1093	9.147	0.0473	A	0.9691
1029	9.714	2.39	A	0.9794
962.2	10.39	0.026	A	0.9794
954	10.48	3.17	A	0.9794
935.4	10.69	1.85	A	0.9794
923.4	10.83	1.08	A	0.9794
896.1	11.16	0.85	A	0.9794
864.6	11.57	3.33	A	0.9794
832.2	12.02	57.7	A	0.9794
804.7	12.43	23.6	A	0.9794
767	13.04	0.0703	A	0.9794
754.6	13.25	1.23	A	0.9794
745.9	13.41	17.1	A	0.9794
720	13.89	8.49	A	0.9794
650.9	15.36	88.6	A	0.9794
625.3	15.99	7.18	A	0.9794
603.4	16.57	316	A	0.9794
527.9	18.94	30.4	A	0.9794
519.3	19.26	0.938	A	0.9794
473.6	21.12	13.6	A	0.9794
455.4	21.96	3.98	A	0.9794
413.6	24.18	0.875	A	0.9794
399.5	25.03	1.59	A	0.9794
295.8	33.81	21.5	A	0.9794
287.7	34.76	5.88	A	0.9794
274.8	36.39	5.31	A	0.9794
179.8	55.61	1.12	A	0.9794
119.5	83.65	2.93	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