NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3109	3.217	1.09	A	0.9597
3099	3.227	0.691	A	0.9597
3095	3.231	0.167	A	0.9597
3088	3.238	0.286	A	0.9597
3085	3.242	0.792	A	0.9597
3083	3.244	1.55	A	0.9597
3065	3.262	0.609	A	0.9597
1569	6.373	11.4	A	0.9691
1524	6.56	32.3	A	0.9691
1506	6.639	11.3	A	0.9691
1502	6.66	109	A	0.9691
1465	6.826	3.17	A	0.9691
1419	7.048	8.19	A	0.9691
1387	7.208	6.42	A	0.9691
1368	7.308	17.1	A	0.9691
1322	7.562	12.1	A	0.9691
1272	7.864	22.8	A	0.9691
1236	8.088	34.5	A	0.9691
1207	8.283	207	A	0.9691
1174	8.515	1.26	A	0.9691
1166	8.573	12.4	A	0.9691
1097	9.118	13.6	A	0.9691
1051	9.515	9.38	A	0.9794
1022	9.788	29.1	A	0.9794
1010	9.905	0.243	A	0.9794
986	10.14	3.92	A	0.9794
968.2	10.33	0.0588	A	0.9794
941.8	10.62	1.48	A	0.9794
927.5	10.78	2.2	A	0.9794
879.8	11.37	3.11	A	0.9794
794.2	12.59	1.64	A	0.9794
773.9	12.92	11.1	A	0.9794
771	12.97	0.902	A	0.9794
755.5	13.24	32.8	A	0.9794
699	14.31	13.4	A	0.9794
615.8	16.24	6.42	A	0.9794
560.3	17.85	8.59	A	0.9794
503.9	19.84	1.57	A	0.9794
479.2	20.87	0.425	A	0.9794
436	22.94	6.87	A	0.9794
396.3	25.23	5.78	A	0.9794
346.6	28.86	0.754	A	0.9794
256.1	39.05	5.24	A	0.9794
174.8	57.2	0.656	A	0.9794
147.7	67.73	0.118	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