NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3107	3.218	0.5066	A'	0.9597
3098	3.228	0.2164	A'	0.9597
3094	3.232	5.165	A'	0.9597
3085	3.241	0.2872	A'	0.9597
3083	3.244	0.1957	A'	0.9597
3078	3.249	2.727	A'	0.9597
3077	3.25	1.767	A'	0.9597
1576	6.344	0.2693	A'	0.9691
1520	6.581	25.36	A'	0.9691
1500	6.667	66.08	A'	0.9691
1454	6.879	1.489	A'	0.9691
1432	6.984	21.55	A'	0.9691
1402	7.135	0.6822	A'	0.9691
1379	7.25	13.86	A'	0.9691
1368	7.307	0.9096	A'	0.9691
1310	7.634	26.1	A'	0.9691
1264	7.909	13.24	A'	0.9691
1215	8.229	32.54	A'	0.9691
1196	8.362	157.9	A'	0.9691
1169	8.553	10.58	A'	0.9691
1094	9.143	7.887	A'	0.9691
1088	9.19	3.181	A'	0.9691
1044	9.575	3.897	A'	0.9794
1023	9.779	7.636	A'	0.9794
1005	9.946	0.1058	A"	0.9794
976	10.25	1.655	A"	0.9794
957.8	10.44	0.153	A"	0.9794
913.4	10.95	0.3322	A"	0.9794
910.3	10.99	0.0422	A'	0.9794
859.5	11.63	5.024	A"	0.9794
813.9	12.29	51.75	A"	0.9794
775.9	12.89	2.721	A'	0.9794
754.3	13.26	0.4273	A'	0.9794
750.5	13.32	22.74	A"	0.9794
720.3	13.88	2.679	A"	0.9794
589.6	16.96	6.74	A'	0.9794
549.4	18.2	0.6315	A"	0.9794
499.5	20.02	0.2146	A'	0.9794
460.5	21.72	0.6164	A'	0.9794
435.8	22.95	6.305	A"	0.9794
417.6	23.95	15.87	A"	0.9794
369.5	27.06	0.1608	A"	0.9794
353.7	28.27	0.0546	A'	0.9794
182	54.95	0.0531	A"	0.9794
157.6	63.47	1.175	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