NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.219	10.74	A	0.9597
3103	3.223	7.874	A	0.9597
3084	3.242	1.756	A	0.9597
3078	3.249	6.879	A	0.9597
2984	3.352	10.11	A	0.9597
2846	3.514	46.1	A	0.9597
1603	6.238	24.98	A	0.9691
1515	6.602	115.9	A	0.9691
1473	6.791	29.24	A	0.9691
1411	7.086	105.6	A	0.9691
1370	7.299	37.82	A	0.9691
1348	7.42	36.13	A	0.9691
1295	7.72	26.85	A	0.9691
1200	8.334	1.839	A	0.9691
1157	8.647	12.8	A	0.9691
1119	8.935	5.853	A	0.9691
1097	9.116	66.23	A	0.9691
1026	9.743	6.304	A	0.9794
1019	9.817	6.61	A	0.9794
971.1	10.3	5.482	A	0.9794
950.5	10.52	0.4146	A	0.9794
930.2	10.75	33.03	A	0.9794
914.8	10.93	3.451	A	0.9794
759.2	13.17	16.46	A	0.9794
705.1	14.18	24.7	A	0.9794
668.7	14.96	83.23	A	0.9794
561.6	17.81	5.274	A	0.9794
512.8	19.5	26.18	A	0.9794
445.8	22.43	2.757	A	0.9794
423.5	23.61	15.97	A	0.9794
400.6	24.96	2.942	A	0.9794
245	40.82	4.521	A	0.9794
112.2	89.15	7.54	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