NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.222	0	A₁'	0.9597
3103	3.222	0.0565	E'	0.9597
3103	3.222	0.0564	E'	0.9597
3082	3.245	0.159	E'	0.9597
3082	3.245	0.159	E'	0.9597
3080	3.247	0	A₂'	0.9597
3079	3.248	0	A₁'	0.9597
3077	3.25	0.0457	E'	0.9597
3077	3.25	0.0457	E'	0.9597
1600	6.251	117.6	E'	0.9691
1600	6.251	117.6	E'	0.9691
1556	6.426	66.81	E'	0.9691
1556	6.426	66.81	E'	0.9691
1525	6.556	0	A₁'	0.9691
1473	6.787	0	A₂'	0.9691
1428	7.004	7.456	E'	0.9691
1428	7.004	7.455	E'	0.9691
1411	7.09	0	A₁'	0.9691
1409	7.099	0	A₂'	0.9691
1369	7.302	87.95	E'	0.9691
1369	7.302	87.95	E'	0.9691
1245	8.032	80.5	E'	0.9691
1245	8.032	80.51	E'	0.9691
1201	8.326	0	A₂'	0.9691
1195	8.371	10.06	E'	0.9691
1195	8.371	10.06	E'	0.9691
1158	8.637	0	A₂'	0.9691
1111	9.003	22.13	E'	0.9691
1111	9.003	22.13	E'	0.9691
1093	9.145	0	A₁'	0.9691
1050	9.527	6.129	E'	0.9794
1050	9.527	6.128	E'	0.9794
1011	9.888	0.2029	A₂"	0.9794
1002	9.978	0	E"	0.9794
1002	9.978	0	E"	0.9794
969.3	10.32	0	E"	0.9794
969.3	10.32	0	E"	0.9794
941	10.63	0	A₁"	0.9794
855.4	11.69	61.2	A₂"	0.9794
819.7	12.2	1.088	E'	0.9794
819.7	12.2	1.088	E'	0.9794
783.8	12.76	0	E"	0.9794
783.8	12.76	0	E"	0.9794
773.6	12.93	0	A₁'	0.9794
752	13.3	51.94	A₂"	0.9794
624.3	16.02	0	E"	0.9794
624.3	16.02	0	E"	0.9794
616.4	16.22	0	A₁'	0.9794
560.7	17.84	0	A₂'	0.9794
476.6	20.98	5.384	E'	0.9794
476.6	20.98	5.384	E'	0.9794
473.3	21.13	0	E"	0.9794
473.3	21.13	0	E"	0.9794
439.9	22.73	9.379	A₂"	0.9794
417.3	23.96	0.7096	E'	0.9794
417.3	23.96	0.7097	E'	0.9794
308	32.47	0	A₁"	0.9794
189.7	52.72	9.654	A₂"	0.9794
160.1	62.48	0	E"	0.9794
160.1	62.48	0	E"	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