NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.22	18.3	A	0.9597
3105	3.22	61.9	A	0.9597
3098	3.228	18.8	A	0.9597
3083	3.243	23.8	A	0.9597
3080	3.246	5.07	A	0.9597
3078	3.249	17.7	A	0.9597
3073	3.254	3.44	A	0.9597
2812	3.556	137	A	0.9597
2811	3.557	51.2	A	0.9597
1574	6.352	44.4	A	0.9691
1523	6.566	114	A	0.9691
1504	6.65	88.4	A	0.9691
1459	6.852	80.8	A	0.9691
1421	7.037	36.1	A	0.9691
1397	7.156	101	A	0.9691
1393	7.176	44.1	A	0.9691
1355	7.378	3.2	A	0.9691
1333	7.502	66.3	A	0.9691
1257	7.955	139	A	0.9691
1226	8.154	67.5	A	0.9691
1190	8.4	8.13	A	0.9691
1181	8.468	29.1	A	0.9691
1161	8.613	37.7	A	0.9691
1144	8.739	49.3	A	0.9691
1127	8.87	0.0195	A	0.9691
1085	9.219	12.6	A	0.9794
1048	9.539	7.09	A	0.9794
1039	9.626	0.316	A	0.9794
1016	9.846	0.643	A	0.9794
1004	9.957	56.2	A	0.9794
1004	9.957	2.14	A	0.9794
957.8	10.44	0.201	A	0.9794
945.1	10.58	9.41	A	0.9794
901.3	11.1	0.65	A	0.9794
883.3	11.32	27.3	A	0.9794
838.6	11.92	4.5	A	0.9794
758.4	13.19	2.18	A	0.9794
743	13.46	80.3	A	0.9794
716.8	13.95	19.4	A	0.9794
698.3	14.32	1.61	A	0.9794
588.6	16.99	8.57	A	0.9794
514.5	19.44	1.88	A	0.9794
479.4	20.86	0.419	A	0.9794
429.6	23.28	6.7	A	0.9794
422.9	23.65	5.38	A	0.9794
361.1	27.69	2.77	A	0.9794
333.8	29.96	18.2	A	0.9794
330.8	30.23	3.56	A	0.9794
238	42.01	12.8	A	0.9794
148.7	67.25	1.69	A	0.9794
132.3	75.56	0.695	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