NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1868	5.355	6.47	A	0.9097
1837	5.443	14	A	0.9097
1792	5.581	0.289	A	0.9097
1727	5.789	104	A	0.9097
1682	5.946	26.2	A	0.9691
1577	6.342	20.7	A	0.9691
1530	6.536	42	A	0.9691
1470	6.803	16.1	A	0.9691
1446	6.915	8.42	A	0.9691
1417	7.056	21.1	A	0.9691
1409	7.096	9.32	A	0.9691
1398	7.155	16.5	A	0.9691
1382	7.238	1.99	A	0.9691
1357	7.371	7.91	A	0.9691
1312	7.625	13	A	0.9691
1295	7.72	8.94	A	0.9691
1285	7.783	82.1	A	0.9691
1267	7.891	23.5	A	0.9691
1233	8.109	68.4	A	0.9691
1198	8.345	34.8	A	0.9691
1187	8.426	8.74	A	0.9691
1149	8.701	9.32	A	0.9691
1087	9.2	0.471	A	0.9691
1051	9.514	92.5	A	0.9794
1013	9.867	36.9	A	0.9794
972.3	10.28	188	A	0.9794
923.1	10.83	47.2	A	0.9794
886.7	11.28	19.2	A	0.9794
855.8	11.69	139	A	0.9794
804.3	12.43	63.9	A	0.9794
777.1	12.87	30	A	0.9794
742	13.48	0.562	A	0.9794
738.6	13.54	7.5	A	0.9794
691	14.47	3.41	A	0.9794
686.3	14.57	2.7	A	0.9794
647.1	15.45	27.5	A	0.9794
626.4	15.96	15.7	A	0.9794
616.2	16.23	14.7	A	0.9794
605.1	16.53	19.4	A	0.9794
598	16.72	100	A	0.9794
586.1	17.06	9.13	A	0.9794
563	17.76	8.23	A	0.9794
530.9	18.84	139	A	0.9794
511.9	19.54	12.7	A	0.9794
508.1	19.68	76.8	A	0.9794
489.6	20.43	5.67	A	0.9794
481.7	20.76	91	A	0.9794
471.3	21.22	88.8	A	0.9794
459.6	21.76	89.8	A	0.9794
446.4	22.4	7.68	A	0.9794
437.2	22.87	16.3	A	0.9794
430.2	23.25	13.6	A	0.9794
425.3	23.52	48.2	A	0.9794
416.8	23.99	1.79	A	0.9794
409.3	24.43	30.3	A	0.9794
388.6	25.73	1.82	A	0.9794
352.6	28.36	11.6	A	0.9794
333.9	29.95	8.45	A	0.9794
332.9	30.04	41.6	A	0.9794
318.7	31.38	5	A	0.9794
282.2	35.43	92.1	A	0.9794
247.4	40.43	28.1	A	0.9794
243.5	41.06	148	A	0.9794
229.5	43.56	264	A	0.9794
198.3	50.44	4.01	A	0.9794
191.2	52.3	51	A	0.9794
169.6	58.97	159	A	0.9794
129.1	77.48	38.3	A	0.9794
112.6	88.82	0.137	A	0.9794
86.2	116	7.69	A	0.9794
73.09	136.8	0.418	A	0.9794
38.78	257.9	0.0708	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