NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1921	5.206	1.01	A	0.9097
1775	5.635	7.92	A	0.9097
1704	5.867	29.1	A	0.9523
1647	6.072	4.11	A	0.9097
1562	6.403	2.21	A	0.9523
1529	6.541	42.3	A	0.9523
1523	6.567	18	A	0.9523
1479	6.76	0.102	A	0.9523
1452	6.887	4.19	A	0.9523
1417	7.057	5.88	A	0.9523
1384	7.223	4.92	A	0.9523
1364	7.329	24.8	A	0.9523
1331	7.514	14.9	A	0.9523
1323	7.56	7.41	A	0.9523
1294	7.73	2.81	A	0.9523
1266	7.897	1.63	A	0.9523
1233	8.108	46.4	A	0.9523
1207	8.285	13.2	A	0.9523
1197	8.356	10.8	A	0.9523
1145	8.734	14.1	A	0.9523
1073	9.324	12	A	0.9523
1060	9.435	13.6	A	0.9563
1017	9.833	0.075	A	0.9563
995.5	10.05	13.6	A	0.9563
986.1	10.14	5.06	A	0.9563
906.8	11.03	0.0168	A	0.9563
854.9	11.7	16.3	A	0.9563
773.9	12.92	6.23	A	0.9563
763.2	13.1	0.004	A	0.9563
750.5	13.32	49	A	0.9563
715.4	13.98	0.886	A	0.9563
682	14.66	0.542	A	0.9563
664.5	15.05	2.2	A	0.9563
649.2	15.4	0.125	A	0.9563
635.9	15.73	0.181	A	0.9563
605.2	16.52	0.0007	A	0.9563
592.9	16.87	40.1	A	0.9563
569	17.57	0.827	A	0.9563
555.6	18	59.6	A	0.9563
552	18.12	0.0058	A	0.9563
528.8	18.91	24.8	A	0.9563
508.7	19.66	0.0475	A	0.9563
505.8	19.77	16.2	A	0.9563
489.7	20.42	20.6	A	0.9563
483.8	20.67	0.0019	A	0.9563
457.8	21.84	25.7	A	0.9563
455.8	21.94	1.06	A	0.9563
451.6	22.14	51.2	A	0.9563
440.6	22.7	0.773	A	0.9563
402.7	24.83	90.2	A	0.9563
385.7	25.93	0.0019	A	0.9563
380.2	26.3	23	A	0.9563
348.6	28.69	0.0012	A	0.9563
341.9	29.25	0.491	A	0.9563
331.1	30.2	0.0587	A	0.9563
328.3	30.46	0.187	A	0.9563
322.2	31.04	0.687	A	0.9563
285.9	34.98	0.0582	A	0.9563
248.2	40.3	0.0217	A	0.9563
239.6	41.74	0.0082	A	0.9563
181.7	55.05	0.002	A	0.9563
164.3	60.86	0.0657	A	0.9563
148.2	67.47	0.0168	A	0.9563
114.3	87.48	0.0143	A	0.9563
73.41	136.2	0.0422	A	0.9563
60.8	164.5	0.0512	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