NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.212	13.7	A	0.9597
3107	3.219	29.5	A	0.9597
3103	3.222	34.5	A	0.9597
3097	3.229	11.3	A	0.9597
3088	3.238	12.4	A	0.9597
3084	3.243	13.4	A	0.9597
3080	3.247	2.39	A	0.9597
3076	3.251	9.42	A	0.9597
2881	3.471	28.6	A	0.9597
2856	3.501	278	A	0.9597
1608	6.22	0.909	A	0.9691
1568	6.377	36.4	A	0.9691
1478	6.764	53.5	A	0.9691
1471	6.799	130	A	0.9691
1459	6.852	158	A	0.9691
1450	6.898	8.97	A	0.9691
1417	7.058	75.1	A	0.9691
1407	7.105	84.8	A	0.9691
1380	7.247	1.5	A	0.9691
1372	7.288	22.5	A	0.9691
1339	7.468	23.8	A	0.9691
1287	7.773	211	A	0.9691
1269	7.879	145	A	0.9691
1233	8.113	151	A	0.9691
1219	8.206	37.8	A	0.9691
1185	8.44	12.9	A	0.9691
1181	8.469	55.8	A	0.9691
1088	9.191	55	A	0.9794
1050	9.519	3.19	A	0.9794
1033	9.677	17.3	A	0.9794
1029	9.723	0.0163	A	0.9794
1025	9.755	0.0024	A	0.9794
1008	9.916	11.8	A	0.9794
1007	9.93	0.246	A	0.9794
984.1	10.16	2.91	A	0.9794
968.2	10.33	11.7	A	0.9794
940	10.64	54.3	A	0.9794
901.8	11.09	1.49	A	0.9794
838.3	11.93	8.93	A	0.9794
781.7	12.79	4.34	A	0.9794
781.6	12.79	7.68	A	0.9794
751	13.32	62.7	A	0.9794
689.9	14.49	9.66	A	0.9794
677.5	14.76	3.68	A	0.9794
553.4	18.07	0.272	A	0.9794
533.3	18.75	5.88	A	0.9794
483.3	20.69	1.14	A	0.9794
426	23.47	0.92	A	0.9794
412.9	24.22	2.86	A	0.9794
406.2	24.62	0.0568	A	0.9794
366.3	27.3	2.49	A	0.9794
349.1	28.65	10	A	0.9794
293.9	34.03	1.07	A	0.9794
196.6	50.86	3.53	A	0.9794
161.9	61.75	0.0001	A	0.9794
117.1	85.38	7.98	A	0.9794
83.41	119.9	0.183	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