NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3080	3.247	14.1	A₁	0.9595
3079	3.248	93.77	B₂	0.9595
3070	3.258	73.92	A₁	0.9595
3068	3.26	20.1	B₂	0.9595
3062	3.266	25.18	A₁	0.9595
3061	3.267	4.843	B₂	0.9595
3053	3.275	4.308	A₁	0.9595
3052	3.277	1.338	B₂	0.9595
3050	3.279	3.149	A₁	0.9595
3049	3.28	6.124	A₁	0.9595
3047	3.282	3	B₂	0.9595
1582	6.321	6.696	A₁	0.9523
1558	6.42	9.618	B₂	0.9523
1537	6.506	0.2572	A₁	0.9523
1528	6.544	3.676	B₂	0.9523
1527	6.551	3.819	A₁	0.9523
1507	6.635	0.0663	B₂	0.9523
1474	6.786	2.272	B₂	0.9523
1462	6.841	6.272	A₁	0.9523
1434	6.976	1.256	A₁	0.9523
1422	7.034	0.0839	B₂	0.9523
1418	7.05	0.0932	A₁	0.9523
1408	7.102	3.002	B₂	0.9523
1375	7.273	0.0447	A₁	0.9523
1369	7.307	2.232	B₂	0.9523
1349	7.412	4.154	B₂	0.9523
1316	7.6	0.0205	B₂	0.9523
1305	7.662	4.009	A₁	0.9523
1288	7.762	1.732	A₁	0.9523
1252	7.988	0.0235	A₁	0.9523
1240	8.065	3.415	B₂	0.9523
1212	8.252	0.0077	A₁	0.9523
1189	8.411	0.8871	B₂	0.9523
1180	8.472	6.064	A₁	0.9523
1180	8.477	2.872	B₂	0.9523
1173	8.527	0.5815	B₂	0.9523
1151	8.692	0.6099	B₂	0.9523
1144	8.743	2.332	A₁	0.9523
1105	9.054	1.419	A₁	0.9523
1082	9.241	2.533	B₂	0.9523
1057	9.463	0.4736	A₁	0.9563
1034	9.669	0.4246	B₂	0.9563
972.7	10.28	0.1758	B₁	0.9563
967.3	10.34	0	A₂	0.9563
963.8	10.38	0.968	B₁	0.9563
954.3	10.48	0	A₂	0.9563
943.3	10.6	0.6672	A₁	0.9563
935.8	10.69	0.0538	B₂	0.9563
885.4	11.29	0.0443	B₁	0.9563
873.3	11.45	0	A₂	0.9563
851.7	11.74	118.8	B₁	0.9563
824.5	12.13	6.352	B₁	0.9563
815.7	12.26	0.002	A₁	0.9563
813.5	12.29	0	A₂	0.9563
798.3	12.53	0.4063	B₁	0.9563
782.1	12.79	2.226	B₂	0.9563
760.2	13.15	0	A₂	0.9563
748	13.37	0.5667	B₂	0.9563
744.2	13.44	33.91	B₁	0.9563
727.2	13.75	0	A₂	0.9563
688	14.53	0.3048	A₁	0.9563
682	14.66	14.64	B₁	0.9563
646.5	15.47	0.2197	A₁	0.9563
612.3	16.33	7.67	B₁	0.9563
601.3	16.63	0	A₂	0.9563
576.5	17.35	1.782	B₂	0.9563
545.9	18.32	0.1872	A₁	0.9563
515.6	19.39	0	A₂	0.9563
514.9	19.42	0.5127	B₁	0.9563
514.4	19.44	0.003	B₂	0.9563
504.4	19.83	0.2944	A₁	0.9563
486.9	20.54	3.037	B₁	0.9563
449.1	22.27	0	A₂	0.9563
437.6	22.85	2.345	B₂	0.9563
397.8	25.14	0.2076	A₁	0.9563
384.8	25.99	0.0064	B₂	0.9563
322.6	31	0.0859	B₁	0.9563
304.1	32.89	1.296	A₁	0.9563
281.5	35.53	0	A₂	0.9563
253.8	39.41	1.124	B₁	0.9563
207.3	48.23	0	A₂	0.9563
177	56.5	4.1	B₁	0.9563
97.34	102.7	0	A₂	0.9563
95.65	104.6	1.017	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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