NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3080	3.247	14.1	A₁	0.9595
3079	3.248	93.8	B₂	0.9595
3070	3.258	73.9	A₁	0.9595
3068	3.26	20.1	B₂	0.9595
3062	3.266	25.2	A₁	0.9595
3061	3.267	4.84	B₂	0.9595
3053	3.275	4.31	A₁	0.9595
3052	3.277	1.34	B₂	0.9595
3050	3.279	3.15	A₁	0.9595
3049	3.28	6.12	A₁	0.9595
3047	3.282	3	B₂	0.9595
1582	6.321	6.7	A₁	0.9523
1558	6.42	9.62	B₂	0.9523
1537	6.506	0.257	A₁	0.9523
1528	6.544	3.68	B₂	0.9523
1527	6.551	3.82	A₁	0.9523
1507	6.635	0.0663	B₂	0.9523
1474	6.786	2.27	B₂	0.9523
1462	6.841	6.27	A₁	0.9523
1434	6.976	1.26	A₁	0.9523
1422	7.034	0.0839	B₂	0.9523
1418	7.05	0.0932	A₁	0.9523
1408	7.102	3	B₂	0.9523
1375	7.273	0.0447	A₁	0.9523
1369	7.307	2.23	B₂	0.9523
1349	7.412	4.15	B₂	0.9523
1316	7.6	0.0205	B₂	0.9523
1305	7.662	4.01	A₁	0.9523
1288	7.762	1.73	A₁	0.9523
1252	7.988	0.0235	A₁	0.9523
1240	8.065	3.42	B₂	0.9523
1212	8.252	0.0077	A₁	0.9523
1189	8.411	0.887	B₂	0.9523
1180	8.472	6.06	A₁	0.9523
1180	8.477	2.87	B₂	0.9523
1173	8.527	0.582	B₂	0.9523
1151	8.692	0.61	B₂	0.9523
1144	8.743	2.33	A₁	0.9523
1105	9.054	1.42	A₁	0.9523
1082	9.241	2.53	B₂	0.9523
1057	9.463	0.474	A₁	0.9563
1034	9.669	0.425	B₂	0.9563
972.7	10.28	0.176	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	0.667	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	119	B₁	0.9563
824.5	12.13	6.35	B₁	0.9563
815.7	12.26	0.002	A₁	0.9563
813.5	12.29	0	A₂	0.9563
798.3	12.53	0.406	B₁	0.9563
782.1	12.79	2.23	B₂	0.9563
760.2	13.15	0	A₂	0.9563
748	13.37	0.567	B₂	0.9563
744.2	13.44	33.9	B₁	0.9563
727.2	13.75	0	A₂	0.9563
688	14.53	0.305	A₁	0.9563
682	14.66	14.6	B₁	0.9563
646.5	15.47	0.22	A₁	0.9563
612.3	16.33	7.67	B₁	0.9563
601.3	16.63	0	A₂	0.9563
576.5	17.35	1.78	B₂	0.9563
545.9	18.32	0.187	A₁	0.9563
515.6	19.39	0	A₂	0.9563
514.9	19.42	0.513	B₁	0.9563
514.4	19.44	0.003	B₂	0.9563
504.4	19.83	0.294	A₁	0.9563
486.9	20.54	3.04	B₁	0.9563
449.1	22.27	0	A₂	0.9563
437.6	22.85	2.34	B₂	0.9563
397.8	25.14	0.208	A₁	0.9563
384.8	25.99	0.0064	B₂	0.9563
322.6	31	0.0859	B₁	0.9563
304.1	32.89	1.3	A₁	0.9563
281.5	35.53	0	A₂	0.9563
253.8	39.41	1.12	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	1.02	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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