NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.218	1.13	A	0.9597
3106	3.22	22.6	A	0.9597
3100	3.226	4.24	A	0.9597
3096	3.23	0.341	A	0.9597
3092	3.234	7.76	A	0.9597
3091	3.235	3.32	A	0.9597
1676	5.965	42.5	A	0.9691
1634	6.121	8.72	A	0.9691
1571	6.367	201	A	0.9691
1528	6.546	671	A	0.9691
1477	6.772	20.9	A	0.9691
1427	7.009	23.4	A	0.9691
1386	7.216	6.77	A	0.9691
1351	7.401	11.8	A	0.9691
1314	7.609	174	A	0.9691
1249	8.006	2.83	A	0.9691
1224	8.172	20.4	A	0.9691
1161	8.61	27.5	A	0.9691
1135	8.812	99.6	A	0.9691
1126	8.878	276	A	0.9691
1079	9.268	54.5	A	0.9794
1045	9.57	0.909	A	0.9794
1029	9.723	51.7	A	0.9794
995.7	10.04	1.72	A	0.9794
976.5	10.24	6.14	A	0.9794
942.8	10.61	9.18	A	0.9794
909.2	11	570	A	0.9794
877	11.4	35	A	0.9794
840.9	11.89	39.3	A	0.9794
760.6	13.15	46.9	A	0.9794
757.5	13.2	51.5	A	0.9794
717.3	13.94	4.59	A	0.9794
692.1	14.45	208	A	0.9794
672	14.88	65.1	A	0.9794
583.8	17.13	28.8	A	0.9794
568.8	17.58	1.97	A	0.9794
517.1	19.34	65.2	A	0.9794
480.4	20.82	129	A	0.9794
442.3	22.61	1.9	A	0.9794
420.6	23.77	17.1	A	0.9794
385.4	25.94	6.79	A	0.9794
350.7	28.52	4.04	A	0.9794
314.2	31.83	58.2	A	0.9794
254.7	39.26	2.31	A	0.9794
172.9	57.83	10.9	A	0.9794
141.5	70.67	97.5	A	0.9794
91.5	109.3	109	A	0.9794
78.62	127.2	43.1	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