NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
2946	3.394	214.8	B_U	0.9595
2943	3.398	0	B_G	0.9595
2937	3.405	0	A_G	0.9595
2936	3.406	146.6	A_U	0.9595
2933	3.41	0	A_G	0.9595
2931	3.412	182.2	B_U	0.9595
2925	3.419	4.481	A_U	0.9595
2924	3.42	0	B_G	0.9595
2893	3.457	78.96	B_U	0.9595
2892	3.458	0	B_G	0.9595
2890	3.46	0	A_G	0.9595
2889	3.462	37.99	A_U	0.9595
2889	3.462	104.9	B_U	0.9595
2888	3.463	0	A_G	0.9595
2881	3.471	0.9474	A_U	0.9595
2880	3.472	0	B_G	0.9595
2854	3.504	12.03	B_U	0.9595
2844	3.517	0	A_G	0.9595
1478	6.766	0	A_G	0.9523
1474	6.785	2.693	A_U	0.9523
1472	6.794	19.67	B_U	0.9523
1469	6.807	0	B_G	0.9523
1466	6.822	0	A_G	0.9523
1465	6.828	5.159	B_U	0.9523
1462	6.842	0	B_G	0.9523
1460	6.85	1.403	A_U	0.9523
1365	7.326	0	A_G	0.9523
1350	7.406	0	B_G	0.9523
1348	7.416	1.048	B_U	0.9523
1346	7.43	1.284	A_U	0.9523
1338	7.475	3.374	B_U	0.9523
1336	7.485	0	A_G	0.9523
1335	7.49	0	B_G	0.9523
1324	7.552	0.2577	A_U	0.9523
1324	7.553	0	A_G	0.9523
1313	7.615	1.564	B_U	0.9523
1299	7.696	0.0362	A_U	0.9523
1291	7.745	0	B_G	0.9523
1272	7.86	0	A_G	0.9523
1249	8.005	3.219	B_U	0.9523
1247	8.021	0	B_G	0.9523
1226	8.159	2.138	A_U	0.9523
1215	8.23	0	A_G	0.9523
1156	8.654	0	A_G	0.9523
1145	8.733	0.8579	A_U	0.9523
1131	8.842	0	B_G	0.9523
1122	8.916	1.187	B_U	0.9523
1062	9.413	0.0017	A_U	0.9563
1061	9.423	0	A_G	0.9563
1049	9.53	1.133	B_U	0.9563
1047	9.549	0	B_G	0.9563
1036	9.65	0	A_G	0.9563
1019	9.811	3.787	A_U	0.9563
979.9	10.2	0	B_G	0.9563
974.3	10.26	0.4363	A_U	0.9563
954.7	10.47	3.275	B_U	0.9563
924.9	10.81	4.537	B_U	0.9563
876.1	11.41	0	B_G	0.9563
865.5	11.55	0	B_G	0.9563
856.9	11.67	0	A_G	0.9563
832.1	12.02	0	A_G	0.9563
820.4	12.19	3.536	A_U	0.9563
811.4	12.32	1.669	B_U	0.9563
795.3	12.57	0.0051	A_U	0.9563
730.2	13.69	0	A_G	0.9563
545.6	18.33	0	B_G	0.9563
513.9	19.46	0.4502	B_U	0.9563
474.8	21.06	0	A_G	0.9563
448.5	22.3	0.0862	A_U	0.9563
396.7	25.21	0	B_G	0.9563
394.9	25.32	0	A_G	0.9563
334.6	29.89	0.055	B_U	0.9563
327.3	30.56	0.103	A_U	0.9563
291.2	34.34	0.0209	B_U	0.9563
279.7	35.76	0	A_G	0.9563
212.5	47.06	0	B_G	0.9563
127.8	78.24	0.0244	B_U	0.9563
115	86.95	0.0101	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=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