NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3495	2.861	29.4	A	0.9595
3424	2.921	3.11	A	0.9595
3103	3.223	6.16	A	0.9595
3084	3.243	26.5	A	0.9595
3076	3.251	3.32	A	0.9595
3070	3.257	22.6	A	0.9595
3050	3.279	8.23	A	0.9595
3040	3.29	18.9	A	0.9595
2893	3.456	23.4	A	0.9595
1571	6.366	84.6	A	0.9523
1549	6.455	1.02	A	0.9523
1498	6.677	0.604	A	0.9523
1481	6.753	44.1	A	0.9523
1412	7.082	11.5	A	0.9523
1402	7.131	8.19	A	0.9523
1351	7.401	16.2	A	0.9523
1329	7.522	41.3	A	0.9523
1319	7.582	0.231	A	0.9523
1276	7.836	2.17	A	0.9523
1267	7.893	26	A	0.9523
1245	8.029	4.71	A	0.9523
1188	8.42	10.7	A	0.9523
1175	8.51	20.9	A	0.9523
1173	8.529	3.55	A	0.9523
1150	8.696	5.87	A	0.9523
1124	8.896	226	A	0.9523
1113	8.985	56.4	A	0.9523
1062	9.42	17.5	A	0.9523
975.3	10.25	4.06	A	0.9563
960.7	10.41	0.364	A	0.9563
959.3	10.42	1.67	A	0.9563
943	10.6	21	A	0.9563
903.4	11.07	23.7	A	0.9563
850.1	11.76	48.4	A	0.9563
841.3	11.89	34.6	A	0.9563
825.3	12.12	62.1	A	0.9563
788.6	12.68	5.47	A	0.9563
766.4	13.05	14.1	A	0.9563
716.7	13.95	2.72	A	0.9563
692	14.45	33.6	A	0.9563
682.4	14.65	5.45	A	0.9563
613.3	16.31	0.986	A	0.9563
586.4	17.05	4.41	A	0.9563
528.2	18.93	1.55	A	0.9563
500.5	19.98	8.79	A	0.9563
468.9	21.33	2.66	A	0.9563
441.4	22.65	21.3	A	0.9563
435.7	22.95	4.99	A	0.9563
392	25.51	3.11	A	0.9563
363.7	27.49	160	A	0.9563
357.5	27.97	112	A	0.9563
325.1	30.76	6.86	A	0.9563
280.6	35.64	1.27	A	0.9563
218.1	45.85	0.521	A	0.9563
199.3	50.17	0.302	A	0.9563
108.9	91.81	0.129	A	0.9563
63.7	157	0.603	A	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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