NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	2.11	A₁	0.9597
3135	3.19	9.448	B₂	0.9597
3122	3.203	6.096	A₁	0.9597
3115	3.211	0.3039	A₁	0.9597
3114	3.211	3.709	B₂	0.9597
3106	3.22	1.976	B₂	0.9597
3100	3.226	0.1458	A₁	0.9597
3098	3.228	2.58	B₂	0.9597
3097	3.229	2.363	A₁	0.9597
3087	3.239	1.21	B₂	0.9597
3087	3.239	0.3105	A₁	0.9597
3086	3.241	0.0367	B₂	0.9597
1592	6.282	88.68	A₁	0.9691
1591	6.286	11.24	B₂	0.9691
1553	6.441	252.4	B₂	0.9691
1551	6.449	43.86	A₁	0.9691
1533	6.525	77.72	A₁	0.9691
1517	6.59	0.0219	B₂	0.9691
1487	6.723	14.79	A₁	0.9691
1451	6.89	32.45	A₁	0.9691
1450	6.895	44.82	B₂	0.9691
1431	6.988	39.23	A₁	0.9691
1427	7.007	176.2	B₂	0.9691
1378	7.258	0.2853	B₂	0.9691
1359	7.36	8.494	A₁	0.9691
1340	7.461	1.296	A₁	0.9691
1337	7.48	277.3	B₂	0.9691
1301	7.687	8.623	A₁	0.9691
1288	7.764	18.49	B₂	0.9691
1269	7.88	3.153	B₂	0.9691
1267	7.89	55.13	A₁	0.9691
1236	8.09	44.37	A₁	0.9691
1190	8.405	2.898	A₁	0.9691
1176	8.503	240.1	B₂	0.9691
1175	8.51	6.293	A₁	0.9691
1147	8.717	3.521	B₂	0.9691
1105	9.046	6.296	B₂	0.9691
1095	9.136	6.423	A₁	0.9691
1075	9.306	2.147	A₁	0.9794
1074	9.307	0.0505	B₂	0.9794
1058	9.449	9.695	B₂	0.9794
1038	9.634	1.678	A₁	0.9794
994.9	10.05	0	A₂	0.9794
991.6	10.09	0.1158	B₂	0.9794
990.5	10.1	0.81	B₁	0.9794
985.1	10.15	0	A₂	0.9794
979.8	10.21	24.21	A₁	0.9794
959.6	10.42	1.062	B₁	0.9794
941.7	10.62	0.0029	B₁	0.9794
940.3	10.63	0	A₂	0.9794
910.6	10.98	145.1	B₂	0.9794
867.5	11.53	0	A₂	0.9794
861.9	11.6	1.646	B₁	0.9794
850.2	11.76	0	A₂	0.9794
777	12.87	5.537	B₁	0.9794
773.3	12.93	0	A₂	0.9794
768.5	13.01	0.5498	A₁	0.9794
748.5	13.36	139.9	B₁	0.9794
742.7	13.46	0	A₂	0.9794
708	14.12	0	A₂	0.9794
684.3	14.61	9.808	B₁	0.9794
682.1	14.66	3.008	A₁	0.9794
669.1	14.94	238.1	B₂	0.9794
610.2	16.39	10.45	A₁	0.9794
592.4	16.88	3.35	B₂	0.9794
557	17.95	0.0133	B₂	0.9794
554.3	18.04	0.5103	B₂	0.9794
525.7	19.02	0	A₂	0.9794
523.6	19.1	0.7027	B₁	0.9794
491.4	20.35	0	A₂	0.9794
420.6	23.78	0.2472	B₁	0.9794
416.3	24.02	0.0215	A₁	0.9794
401.9	24.88	3.659	B₁	0.9794
401.4	24.91	0	A₂	0.9794
399.4	25.04	0.5667	A₁	0.9794
308.8	32.38	29.3	B₂	0.9794
255.6	39.12	0.3248	A₁	0.9794
253.3	39.47	0	A₂	0.9794
244.8	40.84	0.0046	B₁	0.9794
117.7	84.99	4.093	B₁	0.9794
104.7	95.49	173.3	B₂	0.9794
82.53	121.2	0	A₂	0.9794
50.88	196.5	0.0095	B₁	0.9794
33.68	296.9	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