NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1719	5.817	8.34	A	0.9097
1713	5.837	24.6	A	0.9097
1630	6.133	5.55	A	0.9523
1550	6.451	39.8	A	0.9523
1529	6.54	13.6	A	0.9523
1511	6.617	7.85	A	0.9523
1489	6.717	40.2	A	0.9523
1488	6.722	7.13	A	0.9523
1450	6.894	2.5	A	0.9523
1423	7.029	7.55	A	0.9523
1374	7.28	2.38	A	0.9523
1344	7.442	3.33	A	0.9523
1327	7.538	14.1	A	0.9523
1284	7.789	12.4	A	0.9523
1264	7.909	2.72	A	0.9523
1237	8.082	9.18	A	0.9523
1220	8.196	9	A	0.9523
1199	8.343	21.8	A	0.9523
1197	8.353	8.75	A	0.9523
1151	8.689	25.6	A	0.9523
1112	8.989	17.9	A	0.9523
1098	9.108	6.63	A	0.9523
1033	9.682	6.52	A	0.9563
1000	9.998	8.17	A	0.9563
985.5	10.15	5.25	A	0.9563
850.7	11.75	3.85	A	0.9563
804.4	12.43	1.03	A	0.9563
788.5	12.68	34.3	A	0.9563
752.1	13.3	10	A	0.9563
739.5	13.52	34.6	A	0.9563
710.5	14.07	9.11	A	0.9563
681.6	14.67	11.4	A	0.9563
665.3	15.03	9.99	A	0.9563
649.1	15.41	4.13	A	0.9563
645.9	15.48	2.91	A	0.9563
629	15.9	13.8	A	0.9563
619.3	16.15	9.54	A	0.9563
599.3	16.69	9.26	A	0.9563
565.6	17.68	13.6	A	0.9563
559.1	17.89	30.7	A	0.9563
537	18.62	23.4	A	0.9563
533.9	18.73	17	A	0.9563
507.8	19.69	12.2	A	0.9563
502.1	19.92	22.5	A	0.9563
487.2	20.53	5.7	A	0.9563
472.9	21.15	6.73	A	0.9563
464.4	21.53	21.2	A	0.9563
450.1	22.22	12.8	A	0.9563
443.1	22.57	17.1	A	0.9563
433.3	23.08	6.91	A	0.9563
426.2	23.46	44.9	A	0.9563
413.8	24.17	40	A	0.9563
379.5	26.35	9.16	A	0.9563
360.4	27.75	1.66	A	0.9563
343.5	29.11	5.18	A	0.9563
336.6	29.71	2.9	A	0.9563
295.8	33.8	6.82	A	0.9563
287.1	34.83	2.79	A	0.9563
272.3	36.72	0.807	A	0.9563
263.6	37.94	1.52	A	0.9563
230.4	43.41	0.181	A	0.9563
166.7	59.99	0.129	A	0.9563
151.6	65.95	0.102	A	0.9563
132	75.73	0.124	A	0.9563
96.75	103.4	0.299	A	0.9563
53.02	188.6	0.0619	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