NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3086	3.241	0.0021	A₁	0.9597
3085	3.241	3.762	B₁	0.9597
3073	3.254	0	A₂	0.9597
3073	3.254	3.768	B₂	0.9597
2999	3.334	3.85	A₁	0.9597
2999	3.334	19.01	B₂	0.9597
2972	3.365	7.877	A₁	0.9597
2972	3.365	9.542	B₂	0.9597
2970	3.367	15.73	B₁	0.9597
2970	3.367	0	A₂	0.9597
2943	3.398	24.31	A₁	0.9597
2943	3.398	8.865	B₂	0.9597
2881	3.471	0	A₂	0.9597
2880	3.472	0.8789	B₁	0.9597
2878	3.474	9.019	A₁	0.9597
2878	3.475	11.56	B₂	0.9597
1608	6.22	0.0207	A₁	0.9691
1519	6.584	37.52	B₁	0.9691
1505	6.646	160.5	B₂	0.9691
1478	6.765	4.476	B₂	0.9691
1478	6.767	7.055	A₁	0.9691
1472	6.792	0	A₂	0.9691
1450	6.897	2.446	B₂	0.9691
1446	6.915	12.78	A₁	0.9691
1445	6.918	0	A₂	0.9691
1434	6.972	23.21	B₁	0.9691
1418	7.054	0	A₂	0.9691
1411	7.086	56.72	B₂	0.9691
1398	7.151	0.537	A₁	0.9691
1372	7.29	0.3563	A₁	0.9691
1371	7.294	17.31	B₁	0.9691
1359	7.356	0.5254	B₂	0.9691
1359	7.36	0	A₂	0.9691
1354	7.383	1.865	B₁	0.9691
1331	7.515	0	A₂	0.9691
1325	7.548	14.2	B₁	0.9691
1302	7.683	0.3807	A₁	0.9691
1247	8.022	40.04	B₂	0.9691
1242	8.051	0.5726	A₁	0.9691
1223	8.173	27.79	B₂	0.9691
1214	8.235	0	A₂	0.9691
1208	8.276	136.1	B₁	0.9691
1177	8.493	0	A₂	0.9691
1176	8.501	73.85	B₁	0.9691
1173	8.528	0.7145	A₁	0.9691
1157	8.647	2.618	B₁	0.9691
1130	8.847	32.66	B₁	0.9691
1129	8.856	0	A₂	0.9691
1122	8.912	0.0276	A₁	0.9691
1113	8.987	0	A₂	0.9691
1057	9.457	2.467	A₁	0.9794
1054	9.484	5.819	B₂	0.9794
1037	9.643	3.368	B₁	0.9794
1035	9.664	0	A₂	0.9794
982	10.18	0	A₂	0.9794
981.5	10.19	0.0596	B₂	0.9794
975.4	10.25	0.044	B₂	0.9794
907.5	11.02	19.55	B₁	0.9794
896.2	11.16	0.7594	B₂	0.9794
893.2	11.2	0.0534	A₁	0.9794
874.3	11.44	0.4189	B₁	0.9794
864.2	11.57	9.742	A₁	0.9794
846.1	11.82	0	A₂	0.9794
824.4	12.13	33.05	A₁	0.9794
821.2	12.18	0.5326	B₂	0.9794
797.3	12.54	0.0029	B₁	0.9794
785.1	12.74	0.8647	B₂	0.9794
709.2	14.1	4.248	B₂	0.9794
690.3	14.49	0	A₂	0.9794
654.3	15.28	3.395	A₁	0.9794
615.4	16.25	0	A₂	0.9794
572.6	17.47	0.0506	A₁	0.9794
550.5	18.16	0.8149	B₂	0.9794
526.2	19.01	1.887	B₁	0.9794
511.4	19.56	0.8804	A₁	0.9794
476.9	20.97	0.0435	B₂	0.9794
455.7	21.94	3.852	B₁	0.9794
451.9	22.13	0	A₂	0.9794
429.9	23.26	1.278	B₂	0.9794
412.1	24.27	0	A₂	0.9794
384.4	26.02	0.0184	A₁	0.9794
323.8	30.89	0.6265	B₂	0.9794
319.1	31.33	1.34	B₁	0.9794
295.2	33.87	0	A₂	0.9794
269.5	37.1	2.503	A₁	0.9794
203.1	49.23	0.2228	B₂	0.9794
169.4	59.03	3.385	A₁	0.9794
123.5	80.97	0.9038	B₁	0.9794
85.78	116.6	0.1499	A₁	0.9794
81.37	122.9	0	A₂	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