NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1849	5.409	11.31	A₁	0.9097
1817	5.505	49.03	B₂	0.9097
1684	5.937	1.224	A₁	0.9097
1683	5.941	30.97	B₂	0.9097
1613	6.199	6.833	A₁	0.9691
1587	6.3	0.0001	B₂	0.9691
1572	6.362	0.3448	A₁	0.9691
1561	6.405	22.99	B₂	0.9691
1478	6.765	22.97	A₁	0.9691
1465	6.824	18.03	B₂	0.9691
1438	6.955	5.085	B₂	0.9691
1437	6.961	0.0383	A₁	0.9691
1407	7.109	47.21	B₂	0.9691
1375	7.275	18.5	A₁	0.9691
1364	7.331	7.214	A₁	0.9691
1348	7.421	62.75	B₂	0.9691
1309	7.641	0.0663	A₁	0.9691
1293	7.732	0.9797	B₂	0.9691
1270	7.876	91.55	B₂	0.9691
1236	8.091	8.432	A₁	0.9691
1196	8.364	36.94	A₁	0.9691
1117	8.953	9.387	B₂	0.9691
1086	9.207	23.97	B₂	0.9691
1067	9.374	11.23	A₁	0.9794
999.6	10	0.0885	A₁	0.9794
986	10.14	5.618	B₂	0.9794
950.4	10.52	7.179	A₁	0.9794
886.4	11.28	6.339	B₂	0.9794
840.9	11.89	12.01	A₁	0.9794
812.9	12.3	6.502	B₂	0.9794
772.8	12.94	0	A₂	0.9794
748.7	13.36	0.1789	B₁	0.9794
726.9	13.76	4.737	A₁	0.9794
673.4	14.85	0.6362	B₁	0.9794
665.5	15.03	44.67	B₂	0.9794
656	15.24	9.884	A₁	0.9794
637.5	15.69	0	A₂	0.9794
621.7	16.09	2.091	B₁	0.9794
603.7	16.56	0	A₂	0.9794
596.5	16.76	27.26	A₁	0.9794
587.3	17.03	1.157	B₂	0.9794
561.3	17.82	14.56	A₁	0.9794
551.9	18.12	1.361	B₂	0.9794
528.8	18.91	0.1933	B₁	0.9794
523.7	19.1	7.103	B₂	0.9794
512.4	19.52	17.08	A₁	0.9794
476.4	20.99	0	A₂	0.9794
464.7	21.52	105.9	B₂	0.9794
460.1	21.73	0.0217	B₁	0.9794
455.3	21.97	29.96	A₁	0.9794
423.3	23.62	0	A₂	0.9794
421	23.75	0.1394	B₂	0.9794
408.5	24.48	0.0272	B₁	0.9794
405.1	24.68	0.0011	A₁	0.9794
376.5	26.56	0.2271	B₁	0.9794
355.9	28.1	0.0052	A₁	0.9794
343.8	29.09	0	A₂	0.9794
342.7	29.18	0.8977	B₂	0.9794
322.9	30.97	0	A₂	0.9794
273.9	36.51	0.1259	B₁	0.9794
257.9	38.77	1.135	B₂	0.9794
252.2	39.65	7.56	A₁	0.9794
204.5	48.91	0.0008	B₁	0.9794
198.1	50.48	0	A₂	0.9794
175.5	56.99	0.2465	B₁	0.9794
166.6	60.02	0	A₂	0.9794
137.9	72.52	0	A₂	0.9794
132.8	75.33	258	B₂	0.9794
114.3	87.52	0.0486	B₁	0.9794
107.2	93.26	0.0001	A₁	0.9794
59.64	167.7	0	A₂	0.9794
57.19	174.9	0.0004	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