NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.218	0.3892	A'	0.9597
3100	3.226	1.078	A'	0.9597
3100	3.226	2.687	A'	0.9597
3093	3.233	0.4143	A'	0.9597
3089	3.237	4.536	A'	0.9597
3083	3.243	0.1546	A'	0.9597
3081	3.246	0.1735	A'	0.9597
1556	6.426	4.86	A'	0.9691
1511	6.616	68.1	A'	0.9691
1506	6.642	26.13	A'	0.9691
1471	6.797	2.481	A'	0.9691
1428	7.003	2.337	A'	0.9691
1420	7.04	11.02	A'	0.9691
1383	7.229	36.9	A'	0.9691
1358	7.362	17.01	A'	0.9691
1352	7.397	0.4546	A'	0.9691
1249	8.004	27.55	A'	0.9691
1217	8.219	106.8	A'	0.9691
1170	8.544	0.0198	A'	0.9691
1152	8.684	48.18	A'	0.9691
1116	8.957	18.78	A'	0.9691
1085	9.219	8.39	A'	0.9691
1057	9.457	2.646	A'	0.9794
1027	9.739	16.15	A'	0.9794
1008	9.923	0.0128	A"	0.9794
991.6	10.08	0.2943	A"	0.9794
971.5	10.29	0.9127	A"	0.9794
928	10.78	0.5924	A"	0.9794
902.3	11.08	0.3499	A'	0.9794
884.7	11.3	0	A"	0.9794
784.2	12.75	0.0237	A'	0.9794
760.9	13.14	0.6361	A'	0.9794
760.9	13.14	78.64	A"	0.9794
750.6	13.32	3.583	A"	0.9794
712.1	14.04	8.226	A"	0.9794
591.9	16.9	8.92	A'	0.9794
579.5	17.26	0.107	A"	0.9794
505.2	19.8	0.0043	A'	0.9794
461	21.69	0.1216	A'	0.9794
444.9	22.48	4.622	A"	0.9794
429.4	23.29	3.424	A"	0.9794
374.5	26.7	2.574	A"	0.9794
344.8	29	0.9179	A'	0.9794
179.3	55.76	0.2405	A"	0.9794
154.6	64.67	3.7	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