NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3083	3.243	18.8	A	0.9597
3073	3.255	28	A	0.9597
3072	3.255	42.7	A	0.9597
3058	3.27	14.4	A	0.9597
3054	3.274	21.2	A	0.9597
3048	3.281	1.06	A	0.9597
3046	3.283	2.58	A	0.9597
3000	3.333	18.1	A	0.9597
2965	3.373	20.6	A	0.9597
2917	3.428	28.7	A	0.9597
1630	6.136	0.116	A	0.9691
1608	6.221	8.78	A	0.9691
1586	6.306	1.07	A	0.9691
1518	6.589	6.74	A	0.9691
1485	6.734	6.92	A	0.9691
1468	6.812	6.47	A	0.9691
1463	6.834	0.237	A	0.9691
1439	6.948	2.22	A	0.9691
1399	7.149	1.02	A	0.9691
1396	7.165	7.97	A	0.9691
1367	7.315	0.256	A	0.9691
1350	7.406	0.877	A	0.9691
1259	7.941	4.45	A	0.9691
1234	8.101	0.359	A	0.9691
1210	8.265	1.75	A	0.9691
1162	8.605	1.48	A	0.9691
1159	8.627	0.449	A	0.9691
1142	8.757	0.549	A	0.9691
1087	9.202	2.71	A	0.9794
1063	9.407	0.0314	A	0.9794
1055	9.476	2.09	A	0.9794
1032	9.687	4.08	A	0.9794
981.2	10.19	1.43	A	0.9794
969.3	10.32	0.0699	A	0.9794
954	10.48	1.04	A	0.9794
934.4	10.7	1.05	A	0.9794
893.6	11.19	0.0354	A	0.9794
858.5	11.65	1.03	A	0.9794
855.3	11.69	0.147	A	0.9794
796	12.56	52.9	A	0.9794
787.5	12.7	0.935	A	0.9794
776.4	12.88	22.6	A	0.9794
733.9	13.63	2.6	A	0.9794
699.8	14.29	1.4	A	0.9794
624.7	16.01	0.0133	A	0.9794
566.1	17.67	1.65	A	0.9794
538	18.59	3.74	A	0.9794
509.9	19.61	0.198	A	0.9794
474	21.1	0.949	A	0.9794
472.3	21.17	0.0192	A	0.9794
432.9	23.1	1.15	A	0.9794
412.3	24.26	2.64	A	0.9794
275.2	36.33	0.368	A	0.9794
246.1	40.63	1.68	A	0.9794
186.8	53.53	1.69	A	0.9794
167.7	59.63	0.28	A	0.9794
132.7	75.38	0.129	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