NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3088	3.238	22.9	A	0.9595
3077	3.25	40.7	A	0.9595
3075	3.252	41.9	A	0.9595
3059	3.269	15.4	A	0.9595
3056	3.273	24.3	A	0.9595
3049	3.28	0.848	A	0.9595
3047	3.282	2.18	A	0.9595
2994	3.34	20.4	A	0.9595
2956	3.383	24.6	A	0.9595
2907	3.44	29.9	A	0.9595
1603	6.238	0.0928	A	0.9523
1584	6.314	10	A	0.9523
1558	6.418	1.15	A	0.9523
1498	6.677	7.85	A	0.9523
1478	6.764	8.98	A	0.9523
1466	6.822	8.14	A	0.9523
1456	6.869	0.152	A	0.9523
1432	6.983	1.45	A	0.9523
1399	7.146	0.529	A	0.9523
1389	7.202	12.4	A	0.9523
1352	7.397	0.554	A	0.9523
1339	7.47	0.651	A	0.9523
1265	7.906	4.21	A	0.9523
1235	8.094	0.54	A	0.9523
1207	8.287	2.27	A	0.9523
1172	8.532	0.959	A	0.9523
1168	8.565	0.84	A	0.9523
1146	8.724	0.675	A	0.9523
1072	9.324	2.87	A	0.9523
1058	9.451	0.0691	A	0.9563
1055	9.475	3.76	A	0.9563
1017	9.83	3.85	A	0.9563
987.8	10.12	0.0585	A	0.9563
979.4	10.21	0.931	A	0.9563
974	10.27	1.02	A	0.9563
949.5	10.53	1.36	A	0.9563
899.6	11.12	0.107	A	0.9563
859.9	11.63	1.06	A	0.9563
852.1	11.74	0.116	A	0.9563
794.7	12.58	61.8	A	0.9563
791.4	12.64	0.767	A	0.9563
774.1	12.92	31.5	A	0.9563
730.9	13.68	3.08	A	0.9563
695.5	14.38	1.52	A	0.9563
629.9	15.88	0.0039	A	0.9563
567.6	17.62	1.29	A	0.9563
533.6	18.74	4.65	A	0.9563
512.7	19.51	0.201	A	0.9563
476.3	21	0.896	A	0.9563
471.3	21.22	0.0349	A	0.9563
434.8	23	1.39	A	0.9563
410.1	24.38	3.59	A	0.9563
274.7	36.4	0.372	A	0.9563
242.8	41.18	2.13	A	0.9563
182.2	54.89	2.25	A	0.9563
164.5	60.8	0.239	A	0.9563
130.8	76.45	0.16	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