NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1939	5.158	0.722	A	0.9097
1920	5.208	0.709	A	0.9097
1645	6.078	3.38	A	0.9097
1577	6.34	24.6	A	0.9523
1532	6.526	34	A	0.9523
1521	6.573	34.5	A	0.9523
1480	6.755	0.943	A	0.9523
1431	6.989	5.33	A	0.9523
1394	7.173	0.636	A	0.9523
1336	7.486	40	A	0.9523
1311	7.63	32.6	A	0.9523
1286	7.779	38.8	A	0.9523
1232	8.114	1.11	A	0.9523
1211	8.256	17.6	A	0.9523
1160	8.621	9.82	A	0.9523
1121	8.92	1.96	A	0.9523
1079	9.27	4.33	A	0.9523
1043	9.59	7.7	A	0.9563
997.4	10.03	10.3	A	0.9563
990.1	10.1	7.06	A	0.9563
913.4	10.95	18.1	A	0.9563
893.8	11.19	9.86	A	0.9563
788.7	12.68	5.35	A	0.9563
739.8	13.52	0.0458	A	0.9563
704.2	14.2	1.23	A	0.9563
660.1	15.15	18.3	A	0.9563
644.9	15.51	9.6	A	0.9563
636.2	15.72	0.456	A	0.9563
614.6	16.27	2.8	A	0.9563
596.3	16.77	0.0629	A	0.9563
588.9	16.98	9.12	A	0.9563
558.2	17.91	0.0102	A	0.9563
540.6	18.5	58.3	A	0.9563
532.6	18.78	7.89	A	0.9563
523.1	19.12	45.3	A	0.9563
495.2	20.19	0.0001	A	0.9563
485.7	20.59	26	A	0.9563
459.9	21.75	47.5	A	0.9563
456.9	21.89	1.02	A	0.9563
454.8	21.99	0.997	A	0.9563
443.3	22.56	6.68	A	0.9563
414.1	24.15	0.0689	A	0.9563
404.1	24.74	8.13	A	0.9563
386.7	25.86	0.0037	A	0.9563
380.4	26.29	0.49	A	0.9563
333.3	30	0.485	A	0.9563
331.2	30.19	0.129	A	0.9563
304.4	32.85	0.202	A	0.9563
246.4	40.58	0.0002	A	0.9563
209.6	47.72	0.0034	A	0.9563
206	48.55	0.296	A	0.9563
166.8	59.95	0.0015	A	0.9563
107	93.43	0.0043	A	0.9563
63.52	157.4	0.0789	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