NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3076	3.251	30.8	A	0.9597
3061	3.267	43.9	A	0.9597
3059	3.269	27.5	A	0.9597
3047	3.282	0.901	A	0.9597
3042	3.287	14.2	A	0.9597
3037	3.293	3.6	A	0.9597
2957	3.381	29.6	A	0.9597
2951	3.388	40.4	A	0.9597
2888	3.462	41.4	A	0.9597
2875	3.479	24.6	A	0.9597
1655	6.043	0.046	A	0.9691
1610	6.212	0.224	A	0.9691
1577	6.341	0.134	A	0.9691
1488	6.719	11.2	A	0.9691
1465	6.827	2.12	A	0.9691
1456	6.869	5.11	A	0.9691
1451	6.89	2.68	A	0.9691
1397	7.157	0.789	A	0.9691
1347	7.426	0.155	A	0.9691
1337	7.479	5.02	A	0.9691
1309	7.64	1.37	A	0.9691
1278	7.824	5.68	A	0.9691
1222	8.184	2.52	A	0.9691
1203	8.314	1.12	A	0.9691
1182	8.459	1.23	A	0.9691
1163	8.597	0.812	A	0.9691
1157	8.644	0.0037	A	0.9691
1148	8.708	0.211	A	0.9691
1107	9.032	2.56	A	0.9691
1047	9.547	3.48	A	0.9794
1034	9.671	3.43	A	0.9794
1013	9.874	2.95	A	0.9794
971.5	10.29	0.776	A	0.9794
958.5	10.43	0.0684	A	0.9794
933.2	10.72	1.27	A	0.9794
921.3	10.85	1.34	A	0.9794
881.7	11.34	3.37	A	0.9794
871.1	11.48	2.14	A	0.9794
807.7	12.38	3.1	A	0.9794
787.4	12.7	32.2	A	0.9794
747	13.39	20.8	A	0.9794
744	13.44	0.405	A	0.9794
694.5	14.4	8.6	A	0.9794
685	14.6	4.21	A	0.9794
583	17.15	1.77	A	0.9794
548.6	18.23	4.42	A	0.9794
494.2	20.24	1.97	A	0.9794
478.6	20.89	0.776	A	0.9794
416.4	24.02	1.89	A	0.9794
384.4	26.01	1.14	A	0.9794
347.4	28.78	0.453	A	0.9794
261.4	38.25	2.42	A	0.9794
152.8	65.46	0.0566	A	0.9794
132.4	75.54	0.684	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