NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1845	5.419	347	A	0.9097
1805	5.539	111	A	0.9097
1681	5.95	5.55	A	0.9691
1655	6.044	95.3	A	0.9691
1642	6.089	646	A	0.9097
1554	6.434	146	A	0.9691
1464	6.829	40.6	A	0.9691
1443	6.93	95.3	A	0.9691
1400	7.141	7.89	A	0.9691
1364	7.329	11.6	A	0.9691
1331	7.513	49.4	A	0.9691
1318	7.589	35.5	A	0.9691
1295	7.72	9.1	A	0.9691
1279	7.817	11.6	A	0.9691
1252	7.988	47.7	A	0.9691
1220	8.196	2.65	A	0.9691
1192	8.392	38	A	0.9691
1185	8.441	54.6	A	0.9691
1146	8.722	40.6	A	0.9691
1119	8.934	115	A	0.9691
1081	9.25	56	A	0.9691
1055	9.48	39.1	A	0.9794
1019	9.809	5.78	A	0.9794
962.1	10.39	9.82	A	0.9794
903.4	11.07	75.1	A	0.9794
883.3	11.32	7.56	A	0.9794
768.1	13.02	34.1	A	0.9794
747.9	13.37	0.009	A	0.9794
731.4	13.67	2.04	A	0.9794
716	13.97	0.0613	A	0.9794
664.8	15.04	43.3	A	0.9794
656.1	15.24	5.48	A	0.9794
644.5	15.52	0.125	A	0.9794
632.3	15.81	37.9	A	0.9794
620.5	16.12	19	A	0.9794
578	17.3	0.0316	A	0.9794
573.3	17.44	0.355	A	0.9794
568.4	17.59	49.3	A	0.9794
544.4	18.37	18.3	A	0.9794
537.8	18.59	18.1	A	0.9794
520.5	19.21	84.4	A	0.9794
490.8	20.37	0.0114	A	0.9794
481.5	20.77	13.2	A	0.9794
455	21.98	69.9	A	0.9794
436.2	22.92	3.87	A	0.9794
434.4	23.02	66.1	A	0.9794
423.3	23.62	23.2	A	0.9794
414.7	24.12	1.01	A	0.9794
400.1	25	15.7	A	0.9794
383.7	26.07	8.86	A	0.9794
371	26.95	1.94	A	0.9794
339.5	29.46	9.9	A	0.9794
337.8	29.61	6.43	A	0.9794
309.8	32.28	1.13	A	0.9794
289.3	34.56	2.84	A	0.9794
282.8	35.36	0.557	A	0.9794
235.2	42.52	0.615	A	0.9794
189.2	52.84	0.112	A	0.9794
187.3	53.38	7.64	A	0.9794
174.7	57.23	0.149	A	0.9794
164.8	60.68	0.0042	A	0.9794
73.05	136.9	0.491	A	0.9794
60.25	166	0.748	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