NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3599	2.779	36.9	A	0.9597
3571	2.8	8.31	A	0.9597
3087	3.239	6.38	A	0.9597
3082	3.245	26.4	A	0.9597
3071	3.256	26.4	A	0.9597
3062	3.266	6.19	A	0.9597
3051	3.277	2.93	A	0.9597
3024	3.307	32.8	A	0.9597
2812	3.557	58.8	A	0.9597
1594	6.274	2.13	A	0.9691
1563	6.398	0.168	A	0.9691
1550	6.45	152	A	0.9691
1487	6.724	11.1	A	0.9691
1449	6.899	3.46	A	0.9691
1408	7.103	14.5	A	0.9691
1381	7.24	46.7	A	0.9691
1349	7.412	4.63	A	0.9691
1324	7.556	6.99	A	0.9691
1296	7.718	13.3	A	0.9691
1265	7.904	31	A	0.9691
1228	8.144	68.2	A	0.9691
1204	8.304	11.5	A	0.9691
1185	8.437	36.6	A	0.9691
1164	8.594	50.6	A	0.9691
1155	8.66	22.4	A	0.9691
1145	8.735	108	A	0.9691
1101	9.086	22.5	A	0.9691
1058	9.452	8.12	A	0.9794
1043	9.588	0.599	A	0.9794
974.7	10.26	91.1	A	0.9794
961	10.41	24.1	A	0.9794
959	10.43	1.43	A	0.9794
929.6	10.76	6.25	A	0.9794
882	11.34	10.3	A	0.9794
862.5	11.59	0.891	A	0.9794
785.4	12.73	9	A	0.9794
769.6	12.99	53.7	A	0.9794
738.9	13.53	11.9	A	0.9794
728	13.74	24.4	A	0.9794
725.2	13.79	3.74	A	0.9794
674.4	14.83	8.36	A	0.9794
622.4	16.07	3.37	A	0.9794
562.4	17.78	4.92	A	0.9794
540.2	18.51	5.37	A	0.9794
518.8	19.28	1.03	A	0.9794
481	20.79	0.98	A	0.9794
440.1	22.72	2.42	A	0.9794
433.3	23.08	3.97	A	0.9794
394.4	25.36	7.42	A	0.9794
350.4	28.54	112	A	0.9794
329.9	30.31	7.91	A	0.9794
282.7	35.37	1.72	A	0.9794
251.7	39.73	42	A	0.9794
237.8	42.06	55	A	0.9794
152.2	65.7	4.01	A	0.9794
133.8	74.72	2.18	A	0.9794
47.97	208.4	0.295	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