NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3111	3.214	2.687	A'	0.9597
3109	3.216	0.3375	A'	0.9597
3104	3.222	4.249	A'	0.9597
3097	3.229	0.4159	A'	0.9597
3088	3.238	0.8873	A'	0.9597
3085	3.241	1.197	A'	0.9597
3081	3.246	0.4638	A'	0.9597
1578	6.337	15.84	A'	0.9691
1520	6.577	4.626	A'	0.9691
1510	6.621	71.76	A'	0.9691
1440	6.944	1.366	A'	0.9691
1430	6.991	30.36	A'	0.9691
1423	7.028	5.181	A'	0.9691
1394	7.176	26.98	A'	0.9691
1378	7.255	39.96	A'	0.9691
1320	7.574	2.91	A'	0.9691
1235	8.097	4.175	A'	0.9691
1224	8.168	64.56	A'	0.9691
1204	8.304	109.4	A'	0.9691
1164	8.593	3.517	A'	0.9691
1111	9	3.6	A'	0.9691
1080	9.259	4.419	A'	0.9794
1049	9.535	17.12	A'	0.9794
1026	9.75	11.86	A'	0.9794
1005	9.948	0.4128	A"	0.9794
1000	9.996	0.0784	A"	0.9794
974.4	10.26	1.231	A"	0.9794
966.2	10.35	0.0515	A"	0.9794
918.9	10.88	10.52	A'	0.9794
885.6	11.29	0.0015	A"	0.9794
810.2	12.34	0.4184	A'	0.9794
798.2	12.53	33.54	A"	0.9794
759.3	13.17	41.32	A"	0.9794
757.4	13.2	2.459	A'	0.9794
723.6	13.82	4.666	A"	0.9794
590.5	16.93	4.467	A'	0.9794
509.9	19.61	3.15	A'	0.9794
484.5	20.64	5.241	A"	0.9794
456.4	21.91	0.3313	A'	0.9794
424.6	23.55	3.645	A"	0.9794
384.7	26	7.051	A"	0.9794
362.9	27.55	1.74	A'	0.9794
352.4	28.38	0.8756	A"	0.9794
168.5	59.35	1.662	A"	0.9794
156.3	63.97	3.419	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