NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3597	2.78	49.2	A	0.9597
3567	2.803	3.72	A	0.9597
3089	3.237	9.39	A	0.9597
3081	3.246	24.3	A	0.9597
3070	3.258	23.6	A	0.9597
3057	3.271	6.39	A	0.9597
3051	3.278	8.98	A	0.9597
3008	3.325	24.6	A	0.9597
2829	3.535	66.1	A	0.9597
1604	6.234	134	A	0.9691
1574	6.353	4.72	A	0.9691
1530	6.537	22.9	A	0.9691
1491	6.706	6.52	A	0.9691
1451	6.893	67.8	A	0.9691
1411	7.089	14.8	A	0.9691
1368	7.312	18.7	A	0.9691
1364	7.333	4.27	A	0.9691
1327	7.534	24.7	A	0.9691
1301	7.685	49.4	A	0.9691
1293	7.734	19.7	A	0.9691
1247	8.021	48.7	A	0.9691
1209	8.274	7.08	A	0.9691
1189	8.413	96.3	A	0.9691
1169	8.556	183	A	0.9691
1161	8.61	12.3	A	0.9691
1142	8.758	14.2	A	0.9691
1112	8.995	5.34	A	0.9691
1074	9.314	1.59	A	0.9794
983.4	10.17	3.01	A	0.9794
976.6	10.24	112	A	0.9794
943.2	10.6	2	A	0.9794
934.7	10.7	0.259	A	0.9794
907.4	11.02	6.71	A	0.9794
884.9	11.3	5.02	A	0.9794
831.6	12.02	25.9	A	0.9794
826.9	12.09	25.5	A	0.9794
783.2	12.77	9.6	A	0.9794
771.9	12.95	0.386	A	0.9794
724	13.81	2.52	A	0.9794
704.2	14.2	10	A	0.9794
679.7	14.71	16	A	0.9794
642.4	15.57	4.96	A	0.9794
582.4	17.17	0.665	A	0.9794
528.5	18.92	12.7	A	0.9794
493.1	20.28	5.07	A	0.9794
480.4	20.82	4.66	A	0.9794
454.3	22.01	11.6	A	0.9794
420.1	23.8	1.69	A	0.9794
395.5	25.29	4.24	A	0.9794
357.7	27.95	125	A	0.9794
335.8	29.78	0.635	A	0.9794
293.9	34.03	3.24	A	0.9794
246.4	40.58	9.27	A	0.9794
192.4	51.98	99.9	A	0.9794
156.3	64	2.2	A	0.9794
133	75.17	2.57	A	0.9794
55.47	180.3	0.558	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