NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3588	2.787	12.2	A	0.9597
3490	2.865	140	A	0.9597
3093	3.233	9.46	A	0.9597
3077	3.25	29.1	A	0.9597
3061	3.267	37.4	A	0.9597
3059	3.269	9.55	A	0.9597
3048	3.281	8.7	A	0.9597
3040	3.289	4	A	0.9597
2756	3.628	103	A	0.9597
1632	6.127	10.2	A	0.9691
1575	6.347	3.41	A	0.9691
1537	6.506	0.326	A	0.9691
1493	6.699	14.8	A	0.9691
1467	6.816	19.1	A	0.9691
1430	6.991	3.7	A	0.9691
1390	7.194	5.58	A	0.9691
1371	7.293	60.3	A	0.9691
1333	7.499	135	A	0.9691
1321	7.571	1.65	A	0.9691
1282	7.797	167	A	0.9691
1251	7.994	47.3	A	0.9691
1216	8.226	1.75	A	0.9691
1201	8.327	12.9	A	0.9691
1177	8.499	90.7	A	0.9691
1152	8.684	7.72	A	0.9691
1134	8.815	3.87	A	0.9691
1105	9.052	33.7	A	0.9691
1047	9.547	26.4	A	0.9794
1032	9.686	20.9	A	0.9794
1015	9.855	48.2	A	0.9794
961.9	10.4	1.53	A	0.9794
952	10.5	0.239	A	0.9794
918.6	10.89	90.7	A	0.9794
915.2	10.93	1.92	A	0.9794
852.3	11.73	4.22	A	0.9794
846.2	11.82	4.38	A	0.9794
795.7	12.57	16.1	A	0.9794
763.3	13.1	18.4	A	0.9794
740.8	13.5	32	A	0.9794
701.7	14.25	4.47	A	0.9794
688.7	14.52	1.24	A	0.9794
622.5	16.06	20.6	A	0.9794
582.6	17.16	124	A	0.9794
562.3	17.79	5.07	A	0.9794
531.6	18.81	3.96	A	0.9794
505.6	19.78	8.08	A	0.9794
479.2	20.87	5.42	A	0.9794
465.8	21.47	2.75	A	0.9794
412.6	24.24	2.68	A	0.9794
400.9	24.94	1.29	A	0.9794
307.2	32.55	30.3	A	0.9794
292.7	34.17	29.2	A	0.9794
266.8	37.48	11.7	A	0.9794
258.8	38.64	1.5	A	0.9794
183.5	54.49	2.35	A	0.9794
135.3	73.93	0.339	A	0.9794
72.89	137.2	2.13	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