NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3087	3.239	0.224	A₁	0.9597
3087	3.24	40.3	B₂	0.9597
3079	3.248	21.6	A₁	0.9597
3078	3.249	15.6	B₂	0.9597
3066	3.261	21.1	A₁	0.9597
3066	3.261	1.04	B₂	0.9597
3057	3.271	4.43	A₁	0.9597
3056	3.272	0.06	B₂	0.9597
3050	3.279	3.45	A₁	0.9597
2118	4.722	46.1	A₁	0.9097
1635	6.117	3.82	A₁	0.9691
1624	6.156	7.49	B₂	0.9691
1577	6.341	0.194	B₂	0.9691
1559	6.413	5	A₁	0.9691
1529	6.539	8.82	B₂	0.9691
1489	6.718	1.18	A₁	0.9691
1452	6.888	5.31	A₁	0.9691
1449	6.9	7.68	B₂	0.9691
1405	7.115	0.331	A₁	0.9691
1385	7.218	0.499	B₂	0.9691
1379	7.253	2.36	B₂	0.9691
1330	7.517	2.19	A₁	0.9691
1325	7.55	0.188	B₂	0.9691
1276	7.835	0.685	A₁	0.9691
1263	7.917	12.8	A₁	0.9691
1230	8.129	1.13	B₂	0.9691
1181	8.467	1.39	B₂	0.9691
1171	8.543	0.752	A₁	0.9691
1156	8.65	4.1	A₁	0.9691
1149	8.706	3.55	B₂	0.9691
1103	9.066	0.316	B₂	0.9691
1031	9.699	0.792	A₁	0.9794
1027	9.74	3.41	B₂	0.9794
1025	9.759	0.537	A₁	0.9794
980.1	10.2	0.0385	B₁	0.9794
979.2	10.21	0	A₂	0.9794
950.4	10.52	4.37	B₁	0.9794
946.7	10.56	0	A₂	0.9794
923.3	10.83	0.0277	B₂	0.9794
902.1	11.09	16.5	B₁	0.9794
860.9	11.62	0	A₂	0.9794
858.1	11.65	0.151	B₂	0.9794
854.6	11.7	13.6	B₁	0.9794
852.9	11.72	1.11	A₁	0.9794
786.1	12.72	12.1	B₁	0.9794
763.5	13.1	0	A₂	0.9794
743.5	13.45	61.9	B₁	0.9794
743.4	13.45	0	A₂	0.9794
684	14.62	0.539	A₁	0.9794
642.1	15.57	1.74	A₁	0.9794
628	15.92	4.13	B₁	0.9794
626.4	15.96	4.93	B₂	0.9794
587.5	17.02	5.67	B₂	0.9794
557.4	17.94	0.942	B₁	0.9794
495.6	20.18	0	A₂	0.9794
476.9	20.97	0	A₂	0.9794
471.2	21.22	0.144	B₂	0.9794
459.5	21.76	0.0037	A₁	0.9794
452.4	22.1	13.5	B₁	0.9794
388.8	25.72	0.275	B₂	0.9794
386.4	25.88	0.211	A₁	0.9794
367.7	27.2	0.848	B₁	0.9794
273	36.63	0.385	B₁	0.9794
233.1	42.91	0	A₂	0.9794
226	44.24	3.05	A₁	0.9794
131.1	76.28	4.87	B₂	0.9794
117.5	85.14	0	A₂	0.9794
111.8	89.43	0.544	B₁	0.9794
79.55	125.7	2.05	B₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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