NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3102	3.223	1.8	A	0.9597
3097	3.229	4.37	A	0.9597
3092	3.234	1.18	A	0.9597
3086	3.24	0.903	A	0.9597
3019	3.313	10.1	A	0.9597
3014	3.317	7.87	A	0.9597
2945	3.395	1.04	A	0.9597
2940	3.402	17.1	A	0.9597
1680	5.954	2.53	A	0.9691
1655	6.041	54.9	A	0.9691
1561	6.404	3.4	A	0.9691
1538	6.5	34	A	0.9691
1466	6.823	0.53	A	0.9691
1429	6.998	1.34	A	0.9691
1418	7.053	1.78	A	0.9691
1411	7.088	21.1	A	0.9691
1346	7.429	0.167	A	0.9691
1289	7.758	16.9	A	0.9691
1283	7.797	141	A	0.9691
1249	8.009	115	A	0.9691
1246	8.028	26.8	A	0.9691
1168	8.561	0.859	A	0.9691
1144	8.741	5.42	A	0.9691
1137	8.794	143	A	0.9691
1134	8.816	96.9	A	0.9691
1075	9.307	8.8	A	0.9794
1068	9.365	0.577	A	0.9794
1043	9.59	14.8	A	0.9794
1006	9.938	1.17	A	0.9794
975.7	10.25	7.05	A	0.9794
948	10.55	2.21	A	0.9794
899.2	11.12	400	A	0.9794
898.3	11.13	44.4	A	0.9794
870.9	11.48	25.4	A	0.9794
795.1	12.58	33.5	A	0.9794
774.6	12.91	62	A	0.9794
749.9	13.34	22.4	A	0.9794
684.9	14.6	4.61	A	0.9794
660.9	15.13	0.0008	A	0.9794
659.8	15.16	77	A	0.9794
527.6	18.95	6.31	A	0.9794
520.9	19.2	68.8	A	0.9794
514.6	19.43	9.86	A	0.9794
493.9	20.25	80.7	A	0.9794
439.1	22.77	0.997	A	0.9794
428.6	23.33	30.6	A	0.9794
391.7	25.53	2.85	A	0.9794
386.2	25.89	17.7	A	0.9794
346.6	28.85	2.66	A	0.9794
266.2	37.56	0.0455	A	0.9794
178	56.19	0.372	A	0.9794
127.1	78.68	0.999	A	0.9794
113.2	88.34	0.006	A	0.9794
12.99	769.6	9.88	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