NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3080	3.246	21.38	A'	0.9597
3069	3.258	53.49	A'	0.9597
3068	3.259	12.33	A'	0.9597
3057	3.272	0.8566	A'	0.9597
3052	3.277	2.856	A'	0.9597
3051	3.278	10.05	A'	0.9597
3017	3.314	27.45	A'	0.9597
1632	6.128	19.65	A'	0.9691
1592	6.279	20.33	A'	0.9691
1574	6.355	7.538	A'	0.9691
1505	6.645	9.911	A'	0.9691
1461	6.843	0.7749	A'	0.9691
1435	6.968	2.079	A'	0.9691
1383	7.231	4.782	A'	0.9691
1374	7.278	5.252	A'	0.9691
1341	7.454	0.2391	A'	0.9691
1261	7.932	17.11	A'	0.9691
1247	8.016	1.972	A'	0.9691
1215	8.233	4.267	A'	0.9691
1178	8.488	0.2268	A'	0.9691
1146	8.726	1.535	A'	0.9691
1133	8.83	1.831	A'	0.9691
1048	9.539	2.928	A'	0.9794
1025	9.756	2.393	A'	0.9794
978.1	10.22	0.0017	A"	0.9794
964.5	10.37	0.8227	A"	0.9794
946.5	10.57	1.988	A"	0.9794
935.8	10.69	8.976	A'	0.9794
931.8	10.73	0.0474	A"	0.9794
864.6	11.57	5.417	A"	0.9794
833.6	12	35.75	A"	0.9794
795.6	12.57	4.221	A'	0.9794
779.9	12.82	1.29	A"	0.9794
777.8	12.86	0.7685	A'	0.9794
744.2	13.44	24.11	A"	0.9794
643.5	15.54	5.594	A'	0.9794
640	15.62	4.066	A"	0.9794
520.1	19.23	0.3952	A'	0.9794
500.4	19.99	1.217	A'	0.9794
487.8	20.5	13.56	A"	0.9794
464.8	21.52	0.0704	A"	0.9794
380.5	26.28	0.3126	A"	0.9794
352.5	28.37	0.0733	A'	0.9794
185.9	53.79	0.881	A"	0.9794
170.9	58.51	0.001	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