NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3104	3.222	52.87	A'	0.9597
3097	3.229	41.8	A'	0.9597
3091	3.235	3.219	A'	0.9597
3090	3.236	45.69	A'	0.9597
3069	3.258	280.6	A'	0.9597
3065	3.263	33.59	A'	0.9597
3052	3.276	52.47	A'	0.9597
1679	5.955	112.6	A'	0.9691
1527	6.55	12.05	A'	0.9691
1450	6.898	43.79	A'	0.9691
1430	6.992	20.62	A'	0.9691
1423	7.027	67.4	A'	0.9691
1405	7.118	15.69	A'	0.9691
1356	7.374	23.3	A'	0.9691
1277	7.831	0.772	A'	0.9691
1227	8.149	35.6	A'	0.9691
1211	8.261	146.5	A'	0.9691
1196	8.363	13.74	A'	0.9691
1158	8.639	39.68	A'	0.9691
1114	8.979	12.51	A'	0.9691
1083	9.234	27.68	A'	0.9691
1040	9.619	28.8	A'	0.9794
1017	9.837	0.0325	A"	0.9794
1015	9.847	7.183	A'	0.9794
979	10.21	22.42	A'	0.9794
966.5	10.35	0.9938	A"	0.9794
945.6	10.58	3.631	A"	0.9794
882.4	11.33	2.451	A"	0.9794
850.9	11.75	1.269	A"	0.9794
846.2	11.82	0.1932	A'	0.9794
743.3	13.45	25.63	A"	0.9794
741.1	13.49	0.6635	A'	0.9794
715.1	13.98	4.711	A'	0.9794
624.4	16.02	0.6029	A'	0.9794
618.5	16.17	60.41	A"	0.9794
597.8	16.73	58.55	A"	0.9794
508.8	19.65	3.433	A'	0.9794
464	21.55	0.0001	A"	0.9794
427.3	23.4	0.4871	A"	0.9794
388.5	25.74	5.679	A'	0.9794
367.9	27.18	1.627	A"	0.9794
325.9	30.68	3.269	A"	0.9794
293.3	34.09	8.583	A'	0.9794
176.9	56.53	0.3392	A"	0.9794
136.6	73.22	4.189	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS