NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1905	5.248	0.153	A₁	0.9097
1848	5.41	7.733	B₂	0.9097
1674	5.972	0.0891	B₂	0.9523
1674	5.973	5.074	A₁	0.9523
1518	6.586	2.64	A₁	0.9523
1500	6.665	93.36	B₂	0.9523
1488	6.721	6.391	A₁	0.9523
1485	6.732	15.78	B₂	0.9523
1462	6.841	0.488	B₂	0.9523
1443	6.928	5.094	B₂	0.9523
1411	7.089	11.05	A₁	0.9523
1371	7.292	75.48	B₂	0.9523
1356	7.374	3.013	A₁	0.9523
1322	7.566	0.0549	A₁	0.9523
1320	7.578	3.027	B₂	0.9523
1261	7.933	1.307	B₂	0.9523
1258	7.948	0.8429	A₁	0.9523
1256	7.965	4.187	A₁	0.9523
1235	8.1	64.19	B₂	0.9523
1198	8.346	1.256	A₁	0.9523
1186	8.435	7.025	B₂	0.9523
1167	8.573	0.4984	B₂	0.9523
1147	8.719	0.5504	A₁	0.9523
1039	9.626	0.0004	A₁	0.9563
1031	9.701	45.6	B₂	0.9563
1015	9.849	38.51	A₁	0.9563
985.7	10.14	0.1149	B₂	0.9563
926	10.8	5.489	A₁	0.9563
918.2	10.89	4.472	A₁	0.9563
883	11.33	6.651	B₂	0.9563
818	12.22	26.25	A₁	0.9563
750.2	13.33	0.0026	B₂	0.9563
747.1	13.39	0.0128	B₁	0.9563
722	13.85	0	A₂	0.9563
718.8	13.91	1.956	A₁	0.9563
689.4	14.51	0.4578	B₁	0.9563
656.3	15.24	7.738	B₂	0.9563
632.1	15.82	0	A₂	0.9563
621.3	16.1	0.3124	B₁	0.9563
618.2	16.18	51.15	A₁	0.9563
606.6	16.48	8.509	B₂	0.9563
597.7	16.73	0.1808	B₁	0.9563
583.7	17.13	0	A₂	0.9563
581.4	17.2	1.338	A₁	0.9563
565	17.7	0.1662	A₁	0.9563
547.9	18.25	29.47	B₂	0.9563
538.6	18.57	10.75	A₁	0.9563
526.9	18.98	63.1	B₂	0.9563
503.3	19.87	0.0698	B₁	0.9563
486.1	20.57	0	A₂	0.9563
484.9	20.62	39.99	B₂	0.9563
476.4	20.99	48.64	A₁	0.9563
474	21.1	0.076	B₁	0.9563
467.8	21.38	7.317	B₂	0.9563
451.9	22.13	53.67	A₁	0.9563
444.6	22.49	0	A₂	0.9563
443.7	22.54	4.924	B₂	0.9563
398.9	25.07	2.238	A₁	0.9563
398.2	25.11	0.0022	B₁	0.9563
395.5	25.28	0	A₂	0.9563
369.3	27.08	0.027	B₁	0.9563
350.1	28.56	0	A₂	0.9563
339.2	29.48	0.0539	B₂	0.9563
318.8	31.37	0.1284	B₁	0.9563
302.7	33.04	0	A₂	0.9563
261.5	38.25	0.0051	A₁	0.9563
234.7	42.62	0.0418	B₁	0.9563
233.3	42.86	0	B₂	0.9563
189.7	52.72	0.2753	B₁	0.9563
186	53.77	0	A₂	0.9563
148.2	67.48	0.0994	A₁	0.9563
125.9	79.43	0.0059	B₁	0.9563
97.76	102.3	0	A₂	0.9563
69.37	144.2	0	A₂	0.9563
40.08	249.5	0.0195	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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