NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1904	5.253	12.23	B₂	0.9097
1896	5.274	0.5582	A₁	0.9097
1873	5.339	0.0074	A₁	0.9097
1752	5.707	52.44	B₂	0.9097
1751	5.71	79.23	A₁	0.9097
1707	5.858	2.904	B₂	0.9691
1701	5.879	63.54	A₁	0.9691
1491	6.705	0.0869	A₁	0.9691
1472	6.794	27.34	B₂	0.9691
1441	6.939	107.8	B₂	0.9691
1436	6.965	1.565	A₁	0.9691
1377	7.264	2.36	A₁	0.9691
1347	7.421	6.085	B₂	0.9691
1285	7.782	0.0215	B₂	0.9691
1215	8.23	28.34	A₁	0.9691
1207	8.282	58.68	A₁	0.9691
1199	8.337	38.51	B₂	0.9691
1141	8.767	4.159	B₂	0.9691
1131	8.843	0.7553	A₁	0.9691
996.3	10.04	57.84	B₂	0.9794
963.4	10.38	65.7	A₁	0.9794
921.1	10.86	10.49	A₁	0.9794
881.7	11.34	18.27	B₂	0.9794
811.1	12.33	5.759	A₁	0.9794
724.8	13.8	80.87	B₂	0.9794
700.9	14.27	0	A₂	0.9794
692	14.45	0.6122	B₁	0.9794
657.5	15.21	0	A₂	0.9794
647	15.46	0.1581	A₁	0.9794
638.8	15.66	101	B₂	0.9794
599.4	16.68	0.1647	B₁	0.9794
582.1	17.18	2.533	A₁	0.9794
561	17.83	0.505	B₂	0.9794
509.1	19.64	0	A₂	0.9794
508.2	19.68	7.683	A₁	0.9794
495.4	20.19	82.93	B₂	0.9794
491.8	20.33	12.3	A₁	0.9794
487.7	20.5	2.002	B₂	0.9794
478.8	20.88	0.055	B₁	0.9794
441	22.68	0	A₂	0.9794
417.7	23.94	0.207	B₁	0.9794
409.9	24.4	216.3	B₂	0.9794
399.1	25.06	5.836	B₂	0.9794
396	25.25	0.7509	A₁	0.9794
385.5	25.94	0	A₂	0.9794
348.1	28.73	0	A₂	0.9794
312.9	31.96	0.1268	B₁	0.9794
265.8	37.63	3.199	B₂	0.9794
248.7	40.21	0	A₂	0.9794
243.2	41.13	8.625	A₁	0.9794
226.4	44.16	0.0347	B₁	0.9794
221.9	45.07	90.84	A₁	0.9794
211	47.39	280.4	B₂	0.9794
198.5	50.38	2.891	B₁	0.9794
196.7	50.83	0	A₂	0.9794
169.4	59.02	1.841	B₁	0.9794
122.1	81.92	0	A₂	0.9794
112.5	88.86	0.0014	A₁	0.9794
82.03	121.9	0	A₂	0.9794
41.15	243	0.0549	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