NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1909	5.237	0.769	A	0.9097
1740	5.746	7.42	A	0.9691
1722	5.808	21.9	A	0.9691
1576	6.347	4.08	A	0.9691
1546	6.469	21.5	A	0.9691
1534	6.52	16.1	A	0.9691
1507	6.638	0.33	A	0.9691
1463	6.835	1.18	A	0.9691
1457	6.861	46.3	A	0.9691
1426	7.012	1.98	A	0.9691
1387	7.209	27.7	A	0.9691
1375	7.271	2.06	A	0.9691
1349	7.411	0.403	A	0.9691
1339	7.47	15.7	A	0.9691
1316	7.601	1.97	A	0.9691
1281	7.804	1.11	A	0.9691
1248	8.014	46.3	A	0.9691
1223	8.177	32.2	A	0.9691
1215	8.232	9.97	A	0.9691
1164	8.588	10.6	A	0.9691
1097	9.112	14.1	A	0.9691
1092	9.154	14.8	A	0.9691
1037	9.639	0.03	A	0.9794
1014	9.866	11.8	A	0.9794
999.5	10	6.45	A	0.9794
951.3	10.51	1.52	A	0.9794
869.3	11.5	20	A	0.9794
771.7	12.96	3.02	A	0.9794
748.1	13.37	0.011	A	0.9794
735.5	13.6	45.5	A	0.9794
704.4	14.2	1.47	A	0.9794
677.2	14.77	0.87	A	0.9794
665	15.04	2.28	A	0.9794
646.1	15.48	0.124	A	0.9794
604.2	16.55	2.09	A	0.9794
595.7	16.79	0.0479	A	0.9794
574.3	17.41	18.9	A	0.9794
546.8	18.29	0.364	A	0.9794
535.8	18.66	31.6	A	0.9794
531.1	18.83	0.223	A	0.9794
523.3	19.11	29.5	A	0.9794
491.3	20.35	19.1	A	0.9794
483.4	20.69	0.328	A	0.9794
460.5	21.72	0.0007	A	0.9794
460.2	21.73	17.7	A	0.9794
419.4	23.84	32.9	A	0.9794
412.9	24.22	0.0307	A	0.9794
374.3	26.72	19.4	A	0.9794
368.9	27.11	2.66	A	0.9794
335.2	29.83	0.289	A	0.9794
329.6	30.34	4.09	A	0.9794
324.1	30.85	1.55	A	0.9794
322.7	30.99	2.15	A	0.9794
287.6	34.77	0.0661	A	0.9794
251.8	39.71	78.9	A	0.9794
245.4	40.75	0.111	A	0.9794
238.2	41.98	6.07	A	0.9794
208.1	48.05	0.0039	A	0.9794
192.2	52.04	0.0402	A	0.9794
191.5	52.21	90.6	A	0.9794
181	55.24	0.052	A	0.9794
157.6	63.47	0.83	A	0.9794
142.9	69.97	0.1	A	0.9794
112.7	88.72	0.102	A	0.9794
73.62	135.8	0.0631	A	0.9794
61.38	162.9	0.0374	A	0.9794

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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