NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	0	A	0.9597
3120	3.205	0.279	B₂	0.9597
3110	3.216	3.27	B₁	0.9597
3108	3.218	0.0155	B₃	0.9597
3103	3.222	0	A	0.9597
3100	3.226	0.139	B₁	0.9597
3098	3.228	0.0005	B₂	0.9597
3095	3.231	0.0129	B₃	0.9597
3088	3.238	0	A	0.9597
3088	3.239	0	B₁	0.9597
1619	6.175	0	A	0.9691
1576	6.346	581	B₁	0.9691
1520	6.581	18.8	B₂	0.9691
1509	6.628	0.412	B₃	0.9691
1490	6.71	0	A	0.9691
1454	6.878	53	B₁	0.9691
1440	6.944	1.79	B₃	0.9691
1414	7.07	27.5	B₂	0.9691
1357	7.369	23.5	B₂	0.9691
1350	7.408	1.05	B₃	0.9691
1321	7.572	0	A	0.9691
1317	7.592	0.0691	B₃	0.9691
1265	7.903	3.05	B₂	0.9691
1215	8.231	0	A	0.9691
1184	8.443	51.9	B₁	0.9691
1159	8.626	0.252	B₃	0.9691
1155	8.655	5.73	B₂	0.9691
1096	9.126	10.9	B₂	0.9691
1094	9.138	0.222	B₃	0.9691
1020	9.801	0	A	0.9794
1014	9.863	9.05	B₁	0.9794
1004	9.957	1.38	B₃	0.9794
1004	9.962	0.0234	B₂	0.9794
992.2	10.08	10.5	B₁	0.9794
987.3	10.13	0	A	0.9794
978.1	10.22	0.108	B₁	0.9794
976.9	10.24	0	A	0.9794
958.7	10.43	127	B₁	0.9794
947.5	10.55	0.751	B₂	0.9794
942.9	10.61	2.35	B₃	0.9794
815.4	12.26	0	A	0.9794
806.2	12.4	2.9	B₂	0.9794
801.8	12.47	1.87	B₁	0.9794
755.7	13.23	83.4	B₃	0.9794
733.1	13.64	0	A	0.9794
650.7	15.37	2.93	B₂	0.9794
633.8	15.78	47.6	B₃	0.9794
598.6	16.7	29.2	B₁	0.9794
594.3	16.83	3.56	B₂	0.9794
574.5	17.41	0.112	B₃	0.9794
488.4	20.48	0.0498	B₂	0.9794
438.2	22.82	0.63	B₃	0.9794
388.9	25.71	0	A	0.9794
376	26.6	0.0188	B₃	0.9794
369.1	27.09	0.0061	B₁	0.9794
324.8	30.79	0	A	0.9794
221.9	45.06	0	B₂	0.9794
151.6	65.95	0.0789	B₂	0.9794
80.5	124.2	1.37	B₃	0.9794
67.7	147.7	0	A	0.9794

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