NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	0.117	A₁	0.9595
3112	3.213	0.2104	B₂	0.9595
3097	3.229	0.1092	A₁	0.9595
3097	3.229	13.8	B₂	0.9595
3094	3.232	5.73	A₁	0.9595
3093	3.233	1.249	B₂	0.9595
3093	3.233	9.068	A₁	0.9595
3092	3.235	1.901	B₂	0.9595
3080	3.247	0.1184	A₁	0.9595
3080	3.247	0.1071	B₂	0.9595
3076	3.251	0.357	A₁	0.9595
3075	3.252	0.2029	B₂	0.9595
1608	6.218	83.63	B₂	0.9523
1604	6.234	41.08	A₁	0.9523
1590	6.289	7.186	A₁	0.9523
1590	6.289	3.177	B₂	0.9523
1589	6.292	8.954	A₁	0.9523
1529	6.54	1.412	B₂	0.9523
1527	6.551	11.46	A₁	0.9523
1494	6.695	1.491	B₂	0.9523
1492	6.702	0.1958	A₁	0.9523
1470	6.801	29.17	B₂	0.9523
1444	6.925	3.09	A₁	0.9523
1442	6.935	3.572	B₂	0.9523
1427	7.01	1.022	A₁	0.9523
1420	7.043	0.0011	A₁	0.9523
1401	7.135	10.35	B₂	0.9523
1387	7.208	24.13	B₂	0.9523
1383	7.231	2.444	A₁	0.9523
1372	7.289	6.902	B₂	0.9523
1363	7.335	43.75	A₁	0.9523
1322	7.567	5.921	B₂	0.9523
1321	7.569	56.48	A₁	0.9523
1295	7.72	2.008	A₁	0.9523
1290	7.753	1.923	B₂	0.9523
1248	8.015	0.121	B₂	0.9523
1228	8.147	0	A₁	0.9523
1221	8.19	0.2279	A₁	0.9523
1221	8.19	4.34	B₂	0.9523
1209	8.272	2.477	B₂	0.9523
1188	8.42	0.7154	A₁	0.9523
1186	8.432	17.38	B₂	0.9523
1170	8.546	0.7033	A₁	0.9523
1169	8.556	3.728	B₂	0.9523
1167	8.567	0.0125	A₁	0.9523
1156	8.65	11.97	B₂	0.9523
1140	8.77	6.373	A₁	0.9523
1140	8.773	2.361	B₂	0.9523
1023	9.777	0.544	A₁	0.9563
1006	9.939	0.0004	B₁	0.9563
998.5	10.01	0	A₂	0.9563
998.4	10.02	0.0084	B₁	0.9563
987.6	10.13	0	A₂	0.9563
983.8	10.17	0.0492	B₂	0.9563
983	10.17	0.3323	B₁	0.9563
979	10.21	0.002	A₁	0.9563
974.8	10.26	0	A₂	0.9563
931.3	10.74	0.1499	B₂	0.9563
883.4	11.32	199.9	B₁	0.9563
862.7	11.59	4.677	B₁	0.9563
858.1	11.65	0	A₂	0.9563
855.9	11.68	2.758	B₁	0.9563
822.4	12.16	0	A₂	0.9563
819.1	12.21	0.0832	B₁	0.9563
801.1	12.48	4.156	A₁	0.9563
800.4	12.49	5.28	B₂	0.9563
777.6	12.86	0	A₂	0.9563
774.1	12.92	0	A₂	0.9563
771.2	12.97	0.9903	B₁	0.9563
771	12.97	3.341	A₁	0.9563
769.9	12.99	0.6897	B₂	0.9563
683.3	14.64	0.8765	B₂	0.9563
680.7	14.69	0.0417	A₁	0.9563
672.5	14.87	0.0516	A₁	0.9563
670.4	14.92	0.0375	B₁	0.9563
658	15.2	0	A₂	0.9563
645.3	15.5	0.7535	B₁	0.9563
641.4	15.59	0.0684	B₂	0.9563
554	18.05	0.0432	A₁	0.9563
553.5	18.07	26.89	B₁	0.9563
544.8	18.36	0	A₂	0.9563
541.9	18.45	5.843	B₁	0.9563
508.6	19.66	0	A₂	0.9563
498.8	20.05	0.2137	B₂	0.9563
494.9	20.2	0.0277	A₁	0.9563
472.6	21.16	0.6205	B₂	0.9563
469.3	21.31	0.0025	A₁	0.9563
442.9	22.58	0.0703	B₁	0.9563
436.3	22.92	0	A₂	0.9563
381.7	26.2	1.28	A₁	0.9563
381.2	26.24	1.991	B₂	0.9563
366.7	27.27	0.2437	B₂	0.9563
364.9	27.4	0.3053	A₁	0.9563
296.3	33.75	0.0619	B₁	0.9563
296	33.78	0	A₂	0.9563
289.4	34.55	0.0136	B₁	0.9563
283.6	35.26	0	A₂	0.9563
213.4	46.86	0.0054	B₁	0.9563
154.3	64.79	0	A₂	0.9563
134.3	74.46	8.573	B₁	0.9563
81.23	123.1	0	A₂	0.9563
80.95	123.5	0.0498	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G guess=check scfcyc=128 freq=hpmodes gfprint
# geom= check,nodistance,noangle,nodih

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