NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3089	3.237	9.633	A₁	0.9597
3089	3.237	23.51	B₂	0.9597
3076	3.251	14.99	A₁	0.9597
3076	3.251	46.55	B₂	0.9597
3061	3.267	27.68	A₁	0.9597
3061	3.267	1.288	B₂	0.9597
3050	3.278	9.177	A₁	0.9597
3050	3.279	0.6803	B₂	0.9597
3044	3.285	5.704	A₁	0.9597
1638	6.103	5.738	A₁	0.9691
1621	6.168	15.86	B₂	0.9691
1584	6.312	8.073	B₂	0.9691
1555	6.431	8.742	A₁	0.9691
1525	6.556	35.87	B₂	0.9691
1485	6.734	1.785	A₁	0.9691
1465	6.825	3.812	A₁	0.9691
1443	6.928	1.747	B₂	0.9691
1394	7.172	6.074	A₁	0.9691
1391	7.188	0.8168	B₂	0.9691
1362	7.343	2.937	B₂	0.9691
1307	7.65	4.38	B₂	0.9691
1306	7.657	0.5199	A₁	0.9691
1272	7.864	0.8861	A₁	0.9691
1255	7.966	1.08	A₁	0.9691
1207	8.284	0.4257	B₂	0.9691
1170	8.55	1.498	B₂	0.9691
1158	8.637	0.0237	A₁	0.9691
1137	8.797	9.587	A₁	0.9691
1134	8.815	2.487	B₂	0.9691
1107	9.036	0.367	B₂	0.9691
1015	9.854	0.0003	A₁	0.9794
1011	9.889	4.207	B₂	0.9794
980	10.2	0.192	B₁	0.9794
979.8	10.21	0	A₂	0.9794
951.6	10.51	6.77	B₁	0.9794
947.3	10.56	0	A₂	0.9794
913.4	10.95	1.1	B₂	0.9794
912.6	10.96	17.57	B₁	0.9794
896.7	11.15	0.0949	A₁	0.9794
861.8	11.6	0	A₂	0.9794
859.7	11.63	11.06	B₁	0.9794
814.7	12.27	2.905	B₂	0.9794
788.2	12.69	8.002	B₁	0.9794
767.8	13.02	0	A₂	0.9794
749.6	13.34	0	A₂	0.9794
742	13.48	77.63	B₁	0.9794
740.2	13.51	0.417	A₁	0.9794
650.6	15.37	3.682	A₁	0.9794
619.8	16.14	2.92	A₁	0.9794
603.1	16.58	9.543	B₂	0.9794
584.7	17.1	0.0061	B₁	0.9794
522.4	19.14	1.989	B₂	0.9794
502.8	19.89	0	A₂	0.9794
481.8	20.75	0	A₂	0.9794
475.5	21.03	3.06	B₁	0.9794
413.3	24.19	0.2511	B₂	0.9794
400.2	24.99	0.0011	A₁	0.9794
388	25.77	1.695	B₁	0.9794
273	36.63	1.526	B₁	0.9794
236.6	42.26	0	A₂	0.9794
235.3	42.49	2.524	A₁	0.9794
116.2	86.05	0	A₂	0.9794
92.79	107.8	1.554	B₁	0.9794

Vibrations

Note(s):

# becke3lyp/6-31G* freq guess=check geom=check

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