NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3597	2.78	101	A	0.9597
3553	2.815	256	A	0.9597
3100	3.226	1.25	A	0.9597
3092	3.234	0.839	A	0.9597
3092	3.234	0.459	A	0.9597
3082	3.245	0.707	A	0.9597
3077	3.25	0.294	A	0.9597
3075	3.252	0.49	A	0.9597
2722	3.673	43	A	0.9597
1643	6.085	333	A	0.9691
1621	6.168	207	A	0.9691
1561	6.405	4.47	A	0.9691
1507	6.635	131	A	0.9691
1482	6.746	158	A	0.9691
1461	6.844	132	A	0.9691
1409	7.096	16.6	A	0.9691
1387	7.211	2.82	A	0.9691
1370	7.298	8.74	A	0.9691
1349	7.411	217	A	0.9691
1272	7.859	10.1	A	0.9691
1260	7.935	14.3	A	0.9691
1209	8.269	26.3	A	0.9691
1187	8.423	7.17	A	0.9691
1169	8.555	127	A	0.9691
1153	8.673	280	A	0.9691
1143	8.751	59.4	A	0.9691
1132	8.834	18.8	A	0.9691
1077	9.283	147	A	0.9691
1061	9.429	38.4	A	0.9794
993.2	10.07	0.0942	A	0.9794
971.4	10.29	3.7	A	0.9794
945.7	10.57	2.37	A	0.9794
929.7	10.76	27.1	A	0.9794
889.8	11.24	18.5	A	0.9794
887.7	11.27	20.3	A	0.9794
850.4	11.76	4.86	A	0.9794
817.3	12.24	14	A	0.9794
777.9	12.86	43	A	0.9794
739.7	13.52	3.63	A	0.9794
722.6	13.84	3.67	A	0.9794
687.9	14.54	12.8	A	0.9794
649.5	15.4	4.83	A	0.9794
579.9	17.24	20.7	A	0.9794
543.2	18.41	57	A	0.9794
534.5	18.71	68.9	A	0.9794
502.3	19.91	1.6	A	0.9794
462.5	21.62	21.8	A	0.9794
441.1	22.67	10.6	A	0.9794
420.6	23.78	0.267	A	0.9794
379.4	26.36	1.86	A	0.9794
338	29.59	2.4	A	0.9794
283.3	35.3	5.43	A	0.9794
250.7	39.89	81.7	A	0.9794
240.7	41.55	48.1	A	0.9794
162.6	61.49	5.06	A	0.9794
155	64.51	5.27	A	0.9794
67.37	148.4	0.665	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