NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3096	3.23	10.7	A	0.9597
3093	3.233	1.59	A	0.9597
3077	3.25	14.5	A	0.9597
3063	3.264	3.72	A	0.9597
2997	3.337	8.37	A	0.9597
2997	3.337	17.5	A	0.9597
2916	3.429	17.9	A	0.9597
2907	3.44	0.0885	A	0.9597
1733	5.77	328	A	0.9691
1731	5.777	18.3	A	0.9691
1597	6.261	52.7	A	0.9691
1576	6.344	0.0658	A	0.9691
1470	6.802	0.0181	A	0.9691
1451	6.893	11.6	A	0.9691
1450	6.897	2.5	A	0.9691
1446	6.914	6.4	A	0.9691
1334	7.494	4.66	A	0.9691
1332	7.508	2.31	A	0.9691
1297	7.709	20.3	A	0.9691
1276	7.835	190	A	0.9691
1268	7.884	11.4	A	0.9691
1215	8.232	2.95	A	0.9691
1186	8.435	106	A	0.9691
1155	8.656	17.9	A	0.9691
1139	8.779	2.57	A	0.9691
1100	9.089	0.643	A	0.9691
1076	9.296	10.5	A	0.9794
1043	9.585	0.439	A	0.9794
1035	9.658	1.48	A	0.9794
1015	9.857	10.2	A	0.9794
993.3	10.07	0.0082	A	0.9794
974.2	10.27	1.55	A	0.9794
958.6	10.43	41.3	A	0.9794
899.6	11.12	0.0011	A	0.9794
828	12.08	0.866	A	0.9794
783.6	12.76	26.4	A	0.9794
769.8	12.99	2.19	A	0.9794
744.4	13.43	0.821	A	0.9794
719.1	13.91	29	A	0.9794
684.1	14.62	0.944	A	0.9794
612.1	16.34	1.01	A	0.9794
579.9	17.24	2.82	A	0.9794
543	18.42	15.2	A	0.9794
529.2	18.9	3.48	A	0.9794
464.9	21.51	0.25	A	0.9794
430.6	23.23	1.46	A	0.9794
401	24.94	10.5	A	0.9794
386.4	25.88	1.66	A	0.9794
363.7	27.5	6.47	A	0.9794
263.8	37.91	1.06	A	0.9794
178.5	56.04	0.254	A	0.9794
161.4	61.97	2.18	A	0.9794
119.2	83.89	0.0087	A	0.9794
66.05	151.4	10.1	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