NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1756	5.693	14.7	A	0.9097
1740	5.748	158	A	0.9097
1734	5.768	6.43	A	0.9097
1685	5.935	0	A	0.9097
1452	6.888	91.3	A	0.9523
1424	7.023	0.0636	A	0.9523
1395	7.169	0	A	0.9523
1352	7.398	0	A	0.9523
1330	7.521	38.7	A	0.9523
1326	7.54	8.38	A	0.9523
1298	7.706	17.9	A	0.9523
1278	7.826	3.22	A	0.9523
1239	8.071	63.1	A	0.9523
1208	8.278	0.34	A	0.9523
1160	8.62	0.218	A	0.9523
1131	8.844	0	A	0.9523
1115	8.968	0.118	A	0.9523
1078	9.274	0	A	0.9523
1041	9.604	3.1	A	0.9563
980.6	10.2	7.02	A	0.9563
973.4	10.27	15.6	A	0.9563
927.7	10.78	4.31	A	0.9563
811.7	12.32	22.5	A	0.9563
770.6	12.98	0	A	0.9563
743.1	13.46	3.72	A	0.9563
729.4	13.71	51.6	A	0.9563
680.1	14.7	2.97	A	0.9563
677.3	14.76	87.9	A	0.9563
659.8	15.16	28.2	A	0.9563
640.2	15.62	0	A	0.9563
639.2	15.64	0.537	A	0.9563
623.1	16.05	2.56	A	0.9563
602.7	16.59	0	A	0.9563
574.1	17.42	33	A	0.9563
563.2	17.76	1.85	A	0.9563
537.1	18.62	27.3	A	0.9563
531.5	18.81	0.943	A	0.9563
516.1	19.37	19.8	A	0.9563
512.2	19.52	8.05	A	0.9563
508.5	19.67	0	A	0.9563
484.5	20.64	0	A	0.9563
478.1	20.92	8.3	A	0.9563
471.1	21.23	10.1	A	0.9563
450.9	22.18	94.4	A	0.9563
420.9	23.76	0.187	A	0.9563
417.7	23.94	0	A	0.9563
374.8	26.68	1.13	A	0.9563
365.1	27.39	0	A	0.9563
331.8	30.14	38.5	A	0.9563
311.3	32.12	15.3	A	0.9563
259.2	38.57	0.0032	A	0.9563
242	41.32	0.468	A	0.9563
137.6	72.69	0.0673	A	0.9563
129.1	77.46	0	A	0.9563

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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