NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3598	2.78	41.1	A	0.9597
3562	2.808	8.87	A	0.9597
3090	3.236	7.12	A	0.9597
3076	3.25	24.2	A	0.9597
3070	3.257	4.01	A	0.9597
3067	3.26	20.5	A	0.9597
3048	3.281	8.3	A	0.9597
3032	3.298	20.2	A	0.9597
2874	3.479	28.4	A	0.9597
1600	6.249	116	A	0.9691
1575	6.348	1.67	A	0.9691
1520	6.577	1.45	A	0.9691
1498	6.675	61.7	A	0.9691
1430	6.991	14.8	A	0.9691
1409	7.098	13.3	A	0.9691
1377	7.262	85.6	A	0.9691
1361	7.349	9.08	A	0.9691
1330	7.521	0.952	A	0.9691
1289	7.76	0.61	A	0.9691
1282	7.801	63.4	A	0.9691
1246	8.025	9.47	A	0.9691
1211	8.258	22.7	A	0.9691
1184	8.443	37.4	A	0.9691
1175	8.513	132	A	0.9691
1168	8.561	78.4	A	0.9691
1142	8.754	1.33	A	0.9691
1113	8.981	2.92	A	0.9691
1075	9.305	7.47	A	0.9794
1011	9.889	64.6	A	0.9794
973	10.28	37.1	A	0.9794
952.4	10.5	8.76	A	0.9794
944	10.59	1.19	A	0.9794
938.6	10.65	0.838	A	0.9794
863.1	11.59	23.3	A	0.9794
823.9	12.14	34.2	A	0.9794
819.5	12.2	7.48	A	0.9794
780.9	12.81	24.6	A	0.9794
766.1	13.05	2.84	A	0.9794
721.9	13.85	3.67	A	0.9794
688.6	14.52	3.03	A	0.9794
684.2	14.62	25.3	A	0.9794
612.9	16.31	0.656	A	0.9794
588.3	17	3.03	A	0.9794
534	18.73	1.42	A	0.9794
504.7	19.81	6.61	A	0.9794
473.7	21.11	1.74	A	0.9794
444.3	22.51	20.2	A	0.9794
439.4	22.76	4.32	A	0.9794
392.9	25.45	2	A	0.9794
373.6	26.77	72	A	0.9794
359.4	27.82	122	A	0.9794
330	30.3	8.2	A	0.9794
283	35.33	1.22	A	0.9794
223.3	44.79	0.992	A	0.9794
200.4	49.89	0.0983	A	0.9794
110.3	90.67	0.273	A	0.9794
63.85	156.6	0.393	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