NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3077	3.25	23.2	A	0.9597
3072	3.255	41.9	A	0.9597
3063	3.265	44.7	A	0.9597
3061	3.266	5.77	A	0.9597
3048	3.281	1.06	A	0.9597
3044	3.285	6.81	A	0.9597
3039	3.29	12.8	A	0.9597
2849	3.51	22.6	A	0.9597
2845	3.515	34.8	A	0.9597
1595	6.269	0.581	A	0.9691
1566	6.386	0.315	A	0.9691
1529	6.541	2.58	A	0.9691
1486	6.73	7.69	A	0.9691
1444	6.927	5.96	A	0.9691
1432	6.985	3.52	A	0.9691
1410	7.091	0.687	A	0.9691
1366	7.319	0.314	A	0.9691
1331	7.51	0.102	A	0.9691
1284	7.786	4.12	A	0.9691
1249	8.008	3	A	0.9691
1206	8.29	0.755	A	0.9691
1174	8.517	1.68	A	0.9691
1172	8.535	0.439	A	0.9691
1154	8.667	0.0385	A	0.9691
1148	8.707	0.0099	A	0.9691
1111	8.998	0.844	A	0.9691
1079	9.271	1.32	A	0.9794
1043	9.585	1.5	A	0.9794
957.6	10.44	0.0025	A	0.9794
949.2	10.54	0.425	A	0.9794
939.3	10.65	6.58	A	0.9794
937.3	10.67	0.732	A	0.9794
913.2	10.95	1.73	A	0.9794
903.6	11.07	0.219	A	0.9794
856.7	11.67	1.29	A	0.9794
778.5	12.84	22.1	A	0.9794
778.5	12.85	0.652	A	0.9794
739.3	13.53	34.2	A	0.9794
734.8	13.61	0.111	A	0.9794
698.1	14.32	3.38	A	0.9794
650.5	15.37	23.8	A	0.9794
599.7	16.67	0.54	A	0.9794
532.7	18.77	0.17	A	0.9794
495.2	20.19	0.777	A	0.9794
476.1	21	0.46	A	0.9794
462.6	21.62	0.906	A	0.9794
422.2	23.69	4.86	A	0.9794
348.4	28.7	0.37	A	0.9794
249.6	40.06	4.34	A	0.9794
171.6	58.28	0.542	A	0.9794
90.36	110.7	0.0684	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