NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3454	2.895	2.01	A	0.9595
3379	2.959	126	A	0.9595
3100	3.226	10.3	A	0.9595
3081	3.246	33.9	A	0.9595
3064	3.263	38.3	A	0.9595
3061	3.267	14.1	A	0.9595
3049	3.28	7.99	A	0.9595
3041	3.289	3.8	A	0.9595
2764	3.618	96.6	A	0.9595
1604	6.234	8.9	A	0.9523
1553	6.44	3.94	A	0.9523
1514	6.603	0.0542	A	0.9523
1475	6.779	13.7	A	0.9523
1446	6.915	6.48	A	0.9523
1424	7.025	5.92	A	0.9523
1388	7.203	3.43	A	0.9523
1339	7.467	27	A	0.9523
1304	7.666	9.28	A	0.9523
1295	7.721	51.3	A	0.9523
1267	7.89	37.1	A	0.9523
1223	8.176	168	A	0.9523
1202	8.317	53.7	A	0.9523
1199	8.338	25.9	A	0.9523
1166	8.573	6.33	A	0.9523
1142	8.757	16.2	A	0.9523
1132	8.837	25.1	A	0.9523
1094	9.143	63.8	A	0.9523
1031	9.704	37.2	A	0.9563
1016	9.845	8.9	A	0.9563
982	10.18	10.3	A	0.9563
976.7	10.24	4.79	A	0.9563
967.3	10.34	8.8	A	0.9563
933.9	10.71	4.07	A	0.9563
860.2	11.63	16.1	A	0.9563
853.6	11.72	96.4	A	0.9563
838.9	11.92	34.9	A	0.9563
794.5	12.59	20	A	0.9563
766	13.05	15.6	A	0.9563
745.1	13.42	39.8	A	0.9563
691.1	14.47	9.08	A	0.9563
685.2	14.59	1.02	A	0.9563
611	16.37	38.1	A	0.9563
593.5	16.85	176	A	0.9563
557.6	17.93	5.11	A	0.9563
529.4	18.89	4.78	A	0.9563
507.9	19.69	9.45	A	0.9563
473.4	21.12	2.54	A	0.9563
463.6	21.57	5.73	A	0.9563
408	24.51	4.97	A	0.9563
400.5	24.97	2.45	A	0.9563
292.4	34.19	23.1	A	0.9563
275.8	36.26	40.1	A	0.9563
256.5	38.99	19.6	A	0.9563
252.5	39.6	21.1	A	0.9563
179	55.87	3.86	A	0.9563
135.4	73.84	0.595	A	0.9563
71.48	139.9	2.55	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