NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1684	5.937	5.374	A'	0.9691
1540	6.494	2.673	A'	0.9691
1505	6.643	5.777	A'	0.9691
1491	6.708	3.98	A'	0.9691
1481	6.751	33.73	A'	0.9691
1448	6.906	2.326	A'	0.9691
1429	6.996	3.087	A'	0.9691
1374	7.279	5.039	A'	0.9691
1338	7.473	7.062	A'	0.9691
1287	7.771	6.33	A'	0.9691
1278	7.826	34.57	A'	0.9691
1234	8.101	20.19	A'	0.9691
1184	8.445	4.443	A'	0.9691
1143	8.75	0.6135	A'	0.9691
1088	9.193	19.22	A'	0.9691
1023	9.776	5.028	A'	0.9794
998.2	10.02	21.58	A'	0.9794
959.9	10.42	3.881	A'	0.9794
836.4	11.96	16.73	A'	0.9794
740.2	13.51	0.9876	A"	0.9794
671.3	14.9	10.75	A'	0.9794
658.3	15.19	0.0265	A"	0.9794
651.4	15.35	14.67	A'	0.9794
617.3	16.2	0.776	A'	0.9794
582.3	17.17	0.0343	A"	0.9794
562.2	17.79	6.636	A'	0.9794
546.2	18.31	1.708	A'	0.9794
524.3	19.07	0.005	A"	0.9794
491.5	20.34	18.78	A'	0.9794
469.7	21.29	1.899	A'	0.9794
464.2	21.54	0.0029	A"	0.9794
434.2	23.03	3.293	A'	0.9794
427.9	23.37	0.6341	A"	0.9794
421.2	23.74	1.02	A"	0.9794
388	25.77	3.299	A'	0.9794
341.2	29.31	0.7882	A'	0.9794
324.7	30.8	0.0189	A"	0.9794
294.2	34	63.82	A'	0.9794
281.5	35.52	0.0387	A"	0.9794
239.5	41.76	0.0024	A"	0.9794
233.5	42.82	0.0085	A"	0.9794
226.1	44.23	1.275	A'	0.9794
194.8	51.32	0.1165	A"	0.9794
115.2	86.77	0.0004	A"	0.9794
93.17	107.3	0.1027	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