NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.222	17.88	A₁	0.958
3097	3.229	15.41	A₁	0.958
3097	3.229	10.88	B₂	0.958
3090	3.236	3.669	B₂	0.958
3081	3.245	1.098	A₁	0.958
3081	3.246	1.347	B₂	0.958
3075	3.252	0.5859	A₁	0.958
3075	3.252	0.5717	B₂	0.958
3073	3.254	2.393	A₁	0.958
3071	3.256	3.448	B₂	0.958
3068	3.259	0.0225	A₁	0.958
3067	3.261	2.042	B₂	0.958
1586	6.304	10.11	A₁	0.958
1565	6.391	315	A₁	0.958
1559	6.415	65.2	B₂	0.958
1548	6.458	0.0026	B₂	0.958
1539	6.496	142.9	A₁	0.958
1515	6.599	37.69	B₂	0.958
1506	6.642	61.45	A₁	0.958
1480	6.757	3.129	B₂	0.958
1451	6.894	0.2535	B₂	0.958
1450	6.899	0.4047	A₁	0.958
1441	6.942	18.99	A₁	0.958
1416	7.06	16.67	B₂	0.958
1413	7.078	37.05	A₁	0.958
1383	7.23	288.7	A₁	0.958
1348	7.421	0.7781	B₂	0.958
1337	7.482	362.2	A₁	0.958
1336	7.486	15.51	B₂	0.958
1321	7.57	437.9	A₁	0.958
1278	7.825	97.66	A₁	0.958
1264	7.914	21.1	B₂	0.958
1244	8.042	0.0045	B₂	0.958
1228	8.144	32.63	B₂	0.958
1214	8.239	130.3	A₁	0.958
1197	8.353	99.08	A₁	0.958
1189	8.411	58.77	B₂	0.958
1184	8.445	55.04	A₁	0.958
1157	8.646	84.98	B₂	0.958
1128	8.862	5.925	B₂	0.958
1090	9.176	21.62	B₂	0.958
1081	9.25	1.857	A₁	0.958
1051	9.516	0.1917	A₁	0.958
1028	9.725	16.43	A₁	0.958
1014	9.859	17.77	B₂	0.958
1013	9.874	0	A₂	0.958
1006	9.942	0.2253	B₁	0.958
997.3	10.03	0	A₂	0.958
972.5	10.28	4.967	B₁	0.958
941.6	10.62	1.856	B₂	0.958
940.7	10.63	1.243	B₁	0.958
930.2	10.75	0	A₂	0.958
920	10.87	0	A₂	0.958
916.3	10.91	3.004	A₁	0.958
912.6	10.96	19.15	B₁	0.958
869.7	11.5	4.287	B₂	0.958
868.7	11.51	0	A₂	0.958
826.9	12.09	70.84	B₁	0.958
803.1	12.45	1.368	A₁	0.958
781.5	12.8	0	A₂	0.958
761.5	13.13	0.0441	B₁	0.958
752.8	13.28	82.56	B₁	0.958
752.8	13.28	0.8525	A₁	0.958
742.9	13.46	0	A₂	0.958
711.4	14.06	0	A₂	0.958
683.3	14.64	4.279	B₂	0.958
663.1	15.08	4.945	A₁	0.958
611.2	16.36	0	A₂	0.958
603.4	16.57	3.215	B₁	0.958
600.6	16.65	6.884	A₁	0.958
585.9	17.07	2.991	B₂	0.958
553	18.08	5.425	A₁	0.958
536.6	18.63	0.8875	B₂	0.958
531.7	18.81	0	A₂	0.958
479.4	20.86	2.605	B₂	0.958
454.2	22.02	3.072	B₁	0.958
450.1	22.21	2.58	A₁	0.958
447.1	22.37	14.49	B₁	0.958
433.4	23.07	0	A₂	0.958
399.5	25.03	0.9557	B₁	0.958
309.5	32.31	2.934	B₁	0.958
307.6	32.51	1.172	B₂	0.958
283.4	35.28	0.612	A₁	0.958
275.7	36.27	0	A₂	0.958
205.6	48.63	0	A₂	0.958
165.2	60.55	3.994	B₁	0.958
155.7	64.24	0.3663	B₁	0.958
135.2	73.96	1.47	B₂	0.958
81.38	122.9	0	A₂	0.958
58.31	171.5	2.131	B₁	0.958

Note(s):

Benzo[k]fluoranthene cation b3lyp

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