NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3073	3.254	32.7	A	0.9597
3058	3.27	29.8	B	0.9597
3041	3.289	1.54	A	0.9597
3037	3.293	19.8	B	0.9597
2958	3.381	57.9	B	0.9597
2955	3.384	68	A	0.9597
2940	3.402	0.78	A	0.9597
2939	3.402	76.1	B	0.9597
2912	3.434	29.3	B	0.9597
2907	3.44	18.6	A	0.9597
2889	3.461	2.06	A	0.9597
2889	3.462	43.5	B	0.9597
1613	6.2	0.331	B	0.9691
1587	6.303	2.4	A	0.9691
1496	6.684	16.7	A	0.9691
1484	6.736	1.93	A	0.9691
1474	6.783	3.86	B	0.9691
1464	6.83	4.5	B	0.9691
1457	6.865	0.208	A	0.9691
1452	6.888	3.71	B	0.9691
1363	7.335	9.71	A	0.9691
1350	7.41	2.08	A	0.9691
1348	7.416	1.47	B	0.9691
1339	7.47	0.0836	B	0.9691
1307	7.65	1	A	0.9691
1285	7.781	4.21	B	0.9691
1249	8.005	7.12	A	0.9691
1235	8.094	0.484	B	0.9691
1193	8.381	0.545	A	0.9691
1171	8.538	0.174	B	0.9691
1160	8.623	0.0559	A	0.9691
1157	8.641	0.0799	A	0.9691
1131	8.839	1.02	B	0.9691
1108	9.028	2.06	B	0.9691
1080	9.26	0.728	A	0.9691
1066	9.383	1.29	A	0.9794
1042	9.597	0.985	A	0.9794
980.2	10.2	0.721	B	0.9794
961.1	10.4	0	A	0.9794
936.7	10.68	2.43	B	0.9794
933.4	10.71	0.441	B	0.9794
902.1	11.08	0.852	B	0.9794
868.7	11.51	0.172	A	0.9794
860.7	11.62	0.385	A	0.9794
820.7	12.19	1.92	A	0.9794
799.4	12.51	3.23	B	0.9794
746.6	13.39	36.1	B	0.9794
722.3	13.85	0.354	A	0.9794
701.3	14.26	0.389	A	0.9794
585	17.09	0.377	B	0.9794
578.6	17.28	0.127	A	0.9794
503.5	19.86	0.16	A	0.9794
448.7	22.29	0.42	B	0.9794
433.1	23.09	2.77	B	0.9794
426.8	23.43	0.445	A	0.9794
337.3	29.65	0.136	B	0.9794
301.2	33.2	0.181	A	0.9794
258.5	38.69	3.29	B	0.9794
144	69.43	0	A	0.9794
96.55	103.6	0.158	B	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