NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3494	2.862	38.9	A	0.9595
3425	2.92	1.86	A	0.9595
3101	3.225	8.56	A	0.9595
3089	3.237	25.2	A	0.9595
3073	3.255	27.2	A	0.9595
3062	3.266	6.51	A	0.9595
3053	3.276	8.54	A	0.9595
3019	3.313	21	A	0.9595
2852	3.506	61.2	A	0.9595
1575	6.348	96.4	A	0.9523
1546	6.467	4.3	A	0.9523
1506	6.64	20	A	0.9523
1475	6.78	9.3	A	0.9523
1429	6.997	34.3	A	0.9523
1403	7.128	8.45	A	0.9523
1360	7.354	9.06	A	0.9523
1341	7.455	9.91	A	0.9523
1296	7.718	21.5	A	0.9523
1281	7.804	20.2	A	0.9523
1269	7.881	1.75	A	0.9523
1241	8.061	23.2	A	0.9523
1210	8.263	7.1	A	0.9523
1172	8.535	22.7	A	0.9523
1161	8.616	44.5	A	0.9523
1149	8.7	48.8	A	0.9523
1114	8.976	236	A	0.9523
1112	8.989	22.4	A	0.9523
1061	9.424	5.05	A	0.9523
969.8	10.31	1.3	A	0.9563
960.2	10.41	0.687	A	0.9563
956.4	10.46	1.21	A	0.9563
908.3	11.01	29.6	A	0.9563
877.3	11.4	9.8	A	0.9563
866.8	11.54	17.5	A	0.9563
843.6	11.85	135	A	0.9563
836	11.96	2.15	A	0.9563
785	12.74	1.53	A	0.9563
769.9	12.99	6.89	A	0.9563
720.7	13.88	2.41	A	0.9563
699.5	14.3	14.3	A	0.9563
681.9	14.66	13.5	A	0.9563
641.6	15.59	6.45	A	0.9563
583.4	17.14	2.2	A	0.9563
523.3	19.11	18.7	A	0.9563
495.2	20.19	4.57	A	0.9563
473.7	21.11	3.89	A	0.9563
450.3	22.21	15.7	A	0.9563
418.3	23.91	0.688	A	0.9563
392.6	25.47	3.93	A	0.9563
362.6	27.58	173	A	0.9563
324.8	30.78	1.81	A	0.9563
291.7	34.29	2.81	A	0.9563
240.7	41.55	3.9	A	0.9563
155.8	64.18	1.51	A	0.9563
134.7	74.26	10.6	A	0.9563
91.75	109	108	A	0.9563
61.2	163.4	8.97	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