NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1936	5.165	0.079	A	0.9097
1933	5.174	0	A	0.9097
1920	5.208	0	A	0.9097
1913	5.228	2.92	A	0.9097
1552	6.444	0	A	0.9523
1528	6.544	73.7	A	0.9523
1514	6.604	0	A	0.9523
1498	6.675	0.316	A	0.9523
1480	6.759	0	A	0.9523
1446	6.914	3.96	A	0.9523
1394	7.174	0	A	0.9523
1340	7.462	64.1	A	0.9523
1322	7.563	0	A	0.9523
1304	7.671	0	A	0.9523
1303	7.677	17.2	A	0.9523
1286	7.776	141	A	0.9523
1219	8.205	0.0658	A	0.9523
1205	8.3	17.5	A	0.9523
1191	8.394	0	A	0.9523
1180	8.472	0	A	0.9523
1156	8.654	0	A	0.9523
1085	9.214	0	A	0.9523
1079	9.27	2.05	A	0.9523
1068	9.363	16.3	A	0.9523
1037	9.644	0.967	A	0.9563
1029	9.714	0	A	0.9563
982.6	10.18	10.2	A	0.9563
928.5	10.77	0	A	0.9563
880	11.36	23.7	A	0.9563
837.1	11.95	0	A	0.9563
758.6	13.18	2.2	A	0.9563
757.9	13.19	0	A	0.9563
739.5	13.52	0	A	0.9563
727.2	13.75	0.599	A	0.9563
700.8	14.27	0	A	0.9563
660.5	15.14	0	A	0.9563
646.7	15.46	0	A	0.9563
636.9	15.7	35.4	A	0.9563
634.1	15.77	1.34	A	0.9563
599	16.7	6.77	A	0.9563
570.4	17.53	0	A	0.9563
558.8	17.9	0	A	0.9563
557.3	17.94	0	A	0.9563
553.7	18.06	6.49	A	0.9563
525.9	19.02	0	A	0.9563
521.8	19.16	0	A	0.9563
514.2	19.45	192	A	0.9563
491.3	20.35	0	A	0.9563
488	20.49	0	A	0.9563
478.7	20.89	0	A	0.9563
460.9	21.7	0	A	0.9563
456.5	21.9	3.6	A	0.9563
455	21.98	0	A	0.9563
450.4	22.2	14.4	A	0.9563
442.3	22.61	0.486	A	0.9563
433.6	23.06	2.28	A	0.9563
414.4	24.13	11.8	A	0.9563
405.9	24.63	0	A	0.9563
398	25.13	0	A	0.9563
348.1	28.73	0	A	0.9563
346.8	28.83	0	A	0.9563
344.6	29.02	0	A	0.9563
273.2	36.61	0	A	0.9563
262.8	38.05	0	A	0.9563
244.2	40.95	0.149	A	0.9563
240.7	41.55	0	A	0.9563
207.9	48.09	0.234	A	0.9563
188.7	53	0	A	0.9563
159.7	62.61	0.346	A	0.9563
111.4	89.77	0	A	0.9563
76.26	131.1	0	A	0.9563
44.33	225.6	0.0348	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