NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3076	3.251	33.94	A₁	0.9597
3069	3.259	1.231	A₁	0.9597
3069	3.259	63.45	B₂	0.9597
3060	3.268	10.47	B₂	0.9597
3053	3.276	0.5638	A₁	0.9597
3051	3.277	0.0496	B₂	0.9597
3051	3.278	3.608	A₁	0.9597
3035	3.295	16.27	A₁	0.9597
3030	3.3	35.65	B₂	0.9597
1634	6.121	9.067	A₁	0.9691
1604	6.236	9.614	B₂	0.9691
1592	6.283	0.7415	A₁	0.9691
1585	6.311	6.63	B₂	0.9691
1550	6.453	10.1	A₁	0.9691
1497	6.681	0.0101	B₂	0.9691
1456	6.868	2.61	B₂	0.9691
1452	6.888	9.884	A₁	0.9691
1433	6.979	7.766	A₁	0.9691
1424	7.023	6.736	B₂	0.9691
1405	7.117	0.0319	A₁	0.9691
1388	7.204	4.251	B₂	0.9691
1363	7.336	2.981	B₂	0.9691
1324	7.552	2.666	A₁	0.9691
1295	7.724	4.222	B₂	0.9691
1253	7.978	1.844	A₁	0.9691
1250	8.003	4.123	B₂	0.9691
1236	8.089	1.617	A₁	0.9691
1207	8.282	4.718	B₂	0.9691
1176	8.504	7.514	B₂	0.9691
1148	8.714	9.858	A₁	0.9691
1143	8.748	0.3985	B₂	0.9691
1139	8.779	1.482	A₁	0.9691
1106	9.044	0.7539	B₂	0.9691
1087	9.203	3.596	A₁	0.9794
1008	9.92	2.55	A₁	0.9794
979.8	10.21	1.672	B₂	0.9794
967.1	10.34	0.2003	B₁	0.9794
958.9	10.43	0	A₂	0.9794
953.3	10.49	0.8612	B₁	0.9794
932.7	10.72	0	A₂	0.9794
897	11.15	32.61	B₁	0.9794
892.5	11.2	0	A₂	0.9794
840.5	11.9	37.93	B₁	0.9794
819.7	12.2	8.056	A₁	0.9794
812.8	12.3	11.96	B₁	0.9794
809.4	12.36	0	A₂	0.9794
800.5	12.49	7.237	A₁	0.9794
759.4	13.17	2.626	B₁	0.9794
744.1	13.44	0.8755	B₂	0.9794
720.9	13.87	28.3	B₁	0.9794
680.8	14.69	1.586	A₁	0.9794
677.9	14.75	0	A₂	0.9794
599.1	16.69	1.961	B₁	0.9794
588.5	16.99	0.0027	A₁	0.9794
561.7	17.8	0.7044	B₂	0.9794
524.7	19.06	0	A₂	0.9794
508.4	19.67	0.4129	B₁	0.9794
501.4	19.94	0.0591	B₁	0.9794
497.8	20.09	0.0099	B₂	0.9794
492.9	20.29	0.7552	A₁	0.9794
457.4	21.86	0.2273	B₂	0.9794
400.4	24.97	0.3993	A₁	0.9794
385.7	25.93	0	A₂	0.9794
348.7	28.68	0.1345	B₂	0.9794
261.6	38.22	2.265	B₁	0.9794
246.6	40.54	0	A₂	0.9794
212.5	47.05	3.668	B₁	0.9794
154.4	64.77	0	A₂	0.9794
100.1	99.89	0.1551	B₁	0.9794

Vibrations

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