NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	0.0815	A	0.9597
3092	3.234	0.0331	A	0.9597
3084	3.243	0.12	A	0.9597
3081	3.246	0.201	A	0.9597
3052	3.277	1.06	A	0.9597
3008	3.325	5.11	A	0.9597
2985	3.35	4.13	A	0.9597
2955	3.384	2.65	A	0.9597
2947	3.393	11.5	A	0.9597
2889	3.462	2.6	A	0.9597
2835	3.527	28.2	A	0.9597
1611	6.206	295	A	0.9691
1542	6.485	21.2	A	0.9691
1527	6.547	78.8	A	0.9691
1478	6.765	17	A	0.9691
1467	6.816	40	A	0.9691
1442	6.935	51.7	A	0.9691
1424	7.022	8.92	A	0.9691
1393	7.181	35.8	A	0.9691
1380	7.245	85.2	A	0.9691
1364	7.332	4.65	A	0.9691
1350	7.405	8.82	A	0.9691
1335	7.492	25.9	A	0.9691
1288	7.763	38.3	A	0.9691
1238	8.078	25.2	A	0.9691
1225	8.162	1.35	A	0.9691
1194	8.375	2.57	A	0.9691
1179	8.48	13.1	A	0.9691
1170	8.545	11.8	A	0.9691
1135	8.811	9.1	A	0.9691
1119	8.934	4.17	A	0.9691
1072	9.332	12.7	A	0.9794
1063	9.404	9.15	A	0.9794
1028	9.726	1.5	A	0.9794
1022	9.781	1.53	A	0.9794
993.5	10.07	11.2	A	0.9794
982.4	10.18	3.53	A	0.9794
929.9	10.75	1.95	A	0.9794
913.7	10.94	14.7	A	0.9794
891.8	11.21	1.87	A	0.9794
865.6	11.55	0.366	A	0.9794
800.1	12.5	2.96	A	0.9794
786.8	12.71	22.4	A	0.9794
763.2	13.1	13.1	A	0.9794
721.7	13.86	4.12	A	0.9794
703.5	14.22	15.9	A	0.9794
620.6	16.11	11.9	A	0.9794
562.3	17.78	4.06	A	0.9794
478.6	20.89	4.24	A	0.9794
473.4	21.12	1.33	A	0.9794
435	22.99	0.211	A	0.9794
404	24.75	3.57	A	0.9794
344.1	29.06	0.601	A	0.9794
276.6	36.15	3.91	A	0.9794
255.4	39.16	1.42	A	0.9794
153.2	65.28	0.139	A	0.9794
102.5	97.6	1.36	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