NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1929	5.183	1.02	A	0.9097
1774	5.635	8.23	A	0.9097
1709	5.85	29.4	A	0.9523
1536	6.512	25.7	A	0.9523
1524	6.562	10.4	A	0.9523
1502	6.659	0.933	A	0.9523
1466	6.822	4.44	A	0.9523
1443	6.931	1.09	A	0.9523
1377	7.261	33.2	A	0.9523
1374	7.275	0.808	A	0.9523
1330	7.521	22.9	A	0.9523
1288	7.763	1.24	A	0.9523
1265	7.905	1.6	A	0.9523
1232	8.12	20.7	A	0.9523
1231	8.126	5.71	A	0.9523
1158	8.633	1.72	A	0.9523
1090	9.177	24.9	A	0.9523
1060	9.434	13.1	A	0.9523
1054	9.49	3.86	A	0.9563
1000	9.996	4.75	A	0.9563
972	10.29	1.75	A	0.9563
916.6	10.91	6.51	A	0.9563
814.5	12.28	19.5	A	0.9563
760.9	13.14	0	A	0.9563
760.2	13.15	39.8	A	0.9563
685.5	14.59	1.14	A	0.9563
683.2	14.64	0	A	0.9563
643.6	15.54	0.0327	A	0.9563
643.4	15.54	0.0745	A	0.9563
601.4	16.63	0.0127	A	0.9563
590.2	16.94	48.1	A	0.9563
581.6	17.19	1.44	A	0.9563
533.8	18.73	0	A	0.9563
514.8	19.43	10.6	A	0.9563
502.7	19.89	0.0534	A	0.9563
486.5	20.56	35.8	A	0.9563
469.8	21.28	24.2	A	0.9563
468.6	21.34	0	A	0.9563
458.6	21.81	12.2	A	0.9563
441.2	22.67	0	A	0.9563
440.1	22.72	4.2	A	0.9563
395.7	25.27	101	A	0.9563
383.4	26.08	1.94	A	0.9563
372.9	26.81	13.9	A	0.9563
349.4	28.62	0	A	0.9563
325.3	30.74	0	A	0.9563
316.6	31.59	0.259	A	0.9563
303.5	32.94	0.0019	A	0.9563
270.5	36.96	0.0006	A	0.9563
221.9	45.07	0.0932	A	0.9563
212	47.16	0	A	0.9563
127.9	78.22	0.148	A	0.9563
117.4	85.16	0	A	0.9563
78.45	127.5	0.0173	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