NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1820	5.496	7.61	A	0.9097
1635	6.116	8.62	A	0.9523
1547	6.464	8.76	A	0.9523
1534	6.521	2.26	A	0.9523
1526	6.554	0.221	A	0.9523
1513	6.61	7.63	A	0.9523
1470	6.803	7.7	A	0.9523
1458	6.859	0.315	A	0.9523
1447	6.911	12.7	A	0.9523
1430	6.994	32.7	A	0.9523
1387	7.208	2.04	A	0.9523
1325	7.546	40.2	A	0.9523
1310	7.635	4.86	A	0.9523
1298	7.704	12.4	A	0.9523
1270	7.877	1.54	A	0.9523
1248	8.015	32.1	A	0.9523
1226	8.157	9.07	A	0.9523
1213	8.246	28.1	A	0.9523
1187	8.423	14.2	A	0.9523
1168	8.562	24.4	A	0.9523
1140	8.771	4.51	A	0.9523
1117	8.954	8.18	A	0.9523
1053	9.496	1.32	A	0.9563
1035	9.665	2.69	A	0.9563
999.8	10	0.0167	A	0.9563
910.3	10.98	1.08	A	0.9563
884.7	11.3	9.46	A	0.9563
820.1	12.19	4.04	A	0.9563
803.3	12.45	3.68	A	0.9563
790.4	12.65	27.7	A	0.9563
764.9	13.07	0.195	A	0.9563
741.7	13.48	9.8	A	0.9563
716.9	13.95	1.67	A	0.9563
685.5	14.59	0.0024	A	0.9563
675.9	14.8	0.231	A	0.9563
647.8	15.44	3.24	A	0.9563
630.9	15.85	24.7	A	0.9563
621.3	16.1	0.651	A	0.9563
610.6	16.38	0.0378	A	0.9563
586.6	17.05	0.106	A	0.9563
572.3	17.47	4.26	A	0.9563
552.6	18.09	6.07	A	0.9563
530.5	18.85	2.75	A	0.9563
529.6	18.88	0.176	A	0.9563
525.3	19.04	51.6	A	0.9563
500.8	19.97	0.626	A	0.9563
483.6	20.68	10.9	A	0.9563
468	21.37	0.258	A	0.9563
455.5	21.96	2.21	A	0.9563
451.9	22.13	3.71	A	0.9563
446.4	22.4	0.0349	A	0.9563
431.2	23.19	5.1	A	0.9563
422.4	23.68	0.994	A	0.9563
393.1	25.44	1.04	A	0.9563
361.5	27.66	0.343	A	0.9563
354.1	28.24	2.02	A	0.9563
342.4	29.21	0.0764	A	0.9563
300.3	33.3	0.163	A	0.9563
294.8	33.92	0.0008	A	0.9563
254.2	39.34	0.394	A	0.9563
246.9	40.5	0.0445	A	0.9563
243.3	41.1	0.0002	A	0.9563
194.3	51.47	0.0026	A	0.9563
126.6	79.01	0.0744	A	0.9563
94.03	106.3	0.0005	A	0.9563
48.23	207.3	0.0768	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