NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1892	5.286	0.105	A₁	0.9097
1823	5.484	4.621	B₂	0.9097
1689	5.92	4.076	B₂	0.9691
1689	5.92	5.056	A₁	0.9691
1533	6.522	32.57	A₁	0.9691
1532	6.529	21.66	B₂	0.9691
1523	6.565	17.18	B₂	0.9691
1493	6.696	17.93	A₁	0.9691
1462	6.839	32.06	B₂	0.9691
1433	6.976	2.616	B₂	0.9691
1398	7.152	36.29	A₁	0.9691
1393	7.179	7.221	A₁	0.9691
1376	7.268	7.683	B₂	0.9691
1366	7.322	2.974	A₁	0.9691
1358	7.363	28.4	B₂	0.9691
1322	7.563	1.363	A₁	0.9691
1287	7.773	2.241	B₂	0.9691
1263	7.915	14.29	B₂	0.9691
1229	8.134	22.27	A₁	0.9691
1206	8.295	4.832	B₂	0.9691
1193	8.386	17.24	A₁	0.9691
1135	8.811	0.0462	A₁	0.9691
1113	8.984	0.0076	B₂	0.9691
1079	9.265	16.95	A₁	0.9794
1060	9.431	36.96	B₂	0.9794
1019	9.809	5.555	A₁	0.9794
1013	9.875	9.56	B₂	0.9794
1009	9.911	0.7506	A₁	0.9794
922.8	10.84	7.463	A₁	0.9794
911.9	10.97	1.909	B₂	0.9794
828	12.08	7.179	A₁	0.9794
772	12.95	3.046	B₂	0.9794
728.3	13.73	0.6914	B₁	0.9794
713.7	14.01	0	A₂	0.9794
710.1	14.08	12.97	A₁	0.9794
680.8	14.69	0.9412	B₁	0.9794
639.8	15.63	2.525	B₂	0.9794
633.5	15.78	0	A₂	0.9794
614.2	16.28	10.39	B₂	0.9794
608.5	16.43	0.6771	B₁	0.9794
605.3	16.52	0.5992	A₁	0.9794
596.8	16.76	0.0656	B₁	0.9794
582	17.18	0.7988	A₁	0.9794
569.4	17.56	0	A₂	0.9794
549.1	18.21	31.62	A₁	0.9794
538.6	18.57	22.17	B₂	0.9794
514.8	19.42	8.08	B₂	0.9794
512.9	19.5	15.76	A₁	0.9794
471.8	21.2	0.1037	B₁	0.9794
458.2	21.83	0	A₂	0.9794
448	22.32	0.0858	B₁	0.9794
418	23.92	56.59	B₂	0.9794
410.7	24.35	14.56	A₁	0.9794
404.5	24.72	28.07	B₂	0.9794
403.6	24.78	0	A₂	0.9794
377.6	26.48	2.882	A₁	0.9794
368.8	27.12	0.0003	B₁	0.9794
355.7	28.12	0	A₂	0.9794
333.8	29.96	0.7056	A₁	0.9794
328	30.48	7.391	B₂	0.9794
306.9	32.58	0	A₂	0.9794
299	33.45	0.0058	B₁	0.9794
296.5	33.73	16.36	A₁	0.9794
293.3	34.1	105.7	B₂	0.9794
248.5	40.25	0.3442	B₁	0.9794
237	42.19	0.2288	B₁	0.9794
235.7	42.43	0	A₂	0.9794
214.5	46.62	4.195	B₂	0.9794
206.4	48.44	0.0376	B₁	0.9794
163.2	61.27	0	A₂	0.9794
122.6	81.56	0.0671	A₁	0.9794
119.7	83.55	0	A₂	0.9794
100.8	99.25	0.061	B₁	0.9794
63.75	156.9	0.0007	B₁	0.9794
51.34	194.8	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