NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3605	2.774	47.7	A	0.9597
3565	2.805	36.6	A	0.9597
3082	3.245	17.4	A	0.9597
3077	3.25	34.7	A	0.9597
3072	3.256	15.6	A	0.9597
3059	3.269	6.92	A	0.9597
3051	3.278	11.1	A	0.9597
3041	3.288	13.1	A	0.9597
2799	3.572	48.2	A	0.9597
1600	6.251	16.6	A	0.9691
1573	6.358	40.8	A	0.9691
1525	6.558	5.62	A	0.9691
1488	6.723	4.76	A	0.9691
1450	6.896	29.9	A	0.9691
1417	7.056	3.93	A	0.9691
1376	7.267	50.7	A	0.9691
1366	7.32	3.06	A	0.9691
1329	7.525	19.5	A	0.9691
1298	7.704	6.27	A	0.9691
1268	7.884	157	A	0.9691
1243	8.046	86.6	A	0.9691
1207	8.282	17.4	A	0.9691
1184	8.448	2.08	A	0.9691
1178	8.489	14.3	A	0.9691
1156	8.65	11.9	A	0.9691
1144	8.742	1.89	A	0.9691
1084	9.228	7.13	A	0.9691
1081	9.247	3.27	A	0.9794
1033	9.683	36.3	A	0.9794
1007	9.927	115	A	0.9794
963	10.38	2.75	A	0.9794
947.1	10.56	1.02	A	0.9794
933	10.72	0.253	A	0.9794
851.5	11.74	17.4	A	0.9794
841.1	11.89	2.73	A	0.9794
787.7	12.69	15.4	A	0.9794
771.8	12.96	5.7	A	0.9794
766.3	13.05	3.59	A	0.9794
737.7	13.56	29.6	A	0.9794
686.9	14.56	22.3	A	0.9794
670.5	14.91	0.356	A	0.9794
591.7	16.9	3.77	A	0.9794
580.6	17.22	6.81	A	0.9794
536	18.66	1.09	A	0.9794
518	19.3	6.35	A	0.9794
480	20.83	2.3	A	0.9794
474.2	21.09	14.6	A	0.9794
452.6	22.1	57.1	A	0.9794
445.3	22.46	54.7	A	0.9794
406.8	24.58	1.61	A	0.9794
350.1	28.56	22.1	A	0.9794
330.2	30.29	95.2	A	0.9794
255.9	39.08	5.53	A	0.9794
243.8	41.02	0.607	A	0.9794
194.6	51.39	6.44	A	0.9794
132.2	75.63	0.694	A	0.9794
86.62	115.4	1.15	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