NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3598	2.779	29.6	A	0.9597
3571	2.801	4.83	A	0.9597
3099	3.227	7.17	A	0.9597
3078	3.249	30.4	A	0.9597
3070	3.257	16.8	A	0.9597
3066	3.262	8.7	A	0.9597
3054	3.275	1.19	A	0.9597
3019	3.312	29.5	A	0.9597
2784	3.593	75.7	A	0.9597
1652	6.055	85.7	A	0.9691
1571	6.366	8.76	A	0.9691
1535	6.514	2.71	A	0.9691
1477	6.769	4.52	A	0.9691
1432	6.983	1.97	A	0.9691
1421	7.038	0.486	A	0.9691
1396	7.162	9.83	A	0.9691
1381	7.243	16.2	A	0.9691
1318	7.587	0.928	A	0.9691
1308	7.646	27	A	0.9691
1264	7.912	15.6	A	0.9691
1241	8.061	45.8	A	0.9691
1210	8.262	81.7	A	0.9691
1184	8.446	101	A	0.9691
1175	8.509	31	A	0.9691
1147	8.715	13.9	A	0.9691
1128	8.862	4.59	A	0.9691
1079	9.272	13.5	A	0.9691
1053	9.5	40.4	A	0.9794
1034	9.669	2.51	A	0.9794
975.7	10.25	150	A	0.9794
957.3	10.45	0.637	A	0.9794
930.2	10.75	2.06	A	0.9794
920.6	10.86	22.9	A	0.9794
865.1	11.56	4.65	A	0.9794
854.9	11.7	0.945	A	0.9794
804	12.44	36.1	A	0.9794
764.3	13.08	8.16	A	0.9794
750.7	13.32	37	A	0.9794
741.8	13.48	2	A	0.9794
717.4	13.94	11.4	A	0.9794
680.5	14.7	1.82	A	0.9794
605.9	16.5	2.2	A	0.9794
584.8	17.1	11.2	A	0.9794
531.1	18.83	9.69	A	0.9794
506.4	19.75	4.21	A	0.9794
483.7	20.68	0.478	A	0.9794
468.3	21.36	0.638	A	0.9794
424	23.58	7.75	A	0.9794
411	24.33	6.82	A	0.9794
373.6	26.77	93	A	0.9794
339.6	29.45	17.4	A	0.9794
276.4	36.18	3.49	A	0.9794
234.3	42.69	57	A	0.9794
214.1	46.72	61	A	0.9794
154.2	64.87	1.65	A	0.9794
149.7	66.78	2.4	A	0.9794
64.19	155.8	0.927	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