NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.219	0.0143	A	0.9597
3094	3.232	0.0885	A	0.9597
3087	3.24	0.103	A	0.9597
3085	3.241	0.201	A	0.9597
3082	3.245	0.0528	A	0.9597
3073	3.254	1.09	A	0.9597
2989	3.345	1.91	A	0.9597
2968	3.369	0.0835	A	0.9597
2892	3.458	2.22	A	0.9597
2853	3.505	18.8	A	0.9597
1595	6.27	43.9	A	0.9691
1530	6.536	110	A	0.9691
1504	6.651	140	A	0.9691
1468	6.812	2.99	A	0.9691
1449	6.9	20	A	0.9691
1432	6.982	58.6	A	0.9691
1424	7.023	6.34	A	0.9691
1406	7.114	48.8	A	0.9691
1367	7.317	11.7	A	0.9691
1349	7.41	19.8	A	0.9691
1313	7.614	4.26	A	0.9691
1262	7.926	6.8	A	0.9691
1232	8.114	5.23	A	0.9691
1214	8.234	2.1	A	0.9691
1183	8.456	6.32	A	0.9691
1172	8.531	13.2	A	0.9691
1162	8.606	6.93	A	0.9691
1136	8.8	33.5	A	0.9691
1120	8.928	8.63	A	0.9691
1025	9.752	1.9	A	0.9794
1019	9.812	12.1	A	0.9794
1005	9.948	3.36	A	0.9794
997.1	10.03	9.29	A	0.9794
978	10.22	8.6	A	0.9794
948.4	10.54	9.68	A	0.9794
918.6	10.89	1.19	A	0.9794
887.1	11.27	4.02	A	0.9794
879.5	11.37	1.4	A	0.9794
812	12.32	21.3	A	0.9794
783.5	12.76	20.9	A	0.9794
755.3	13.24	10.1	A	0.9794
719.2	13.9	6.27	A	0.9794
684.1	14.62	20.5	A	0.9794
668.5	14.96	1.48	A	0.9794
568.7	17.58	2.77	A	0.9794
490.4	20.39	5.41	A	0.9794
472.5	21.16	0.429	A	0.9794
460.5	21.71	1.37	A	0.9794
411.3	24.31	4.81	A	0.9794
350.4	28.54	1.23	A	0.9794
332.3	30.09	0.606	A	0.9794
226.8	44.09	4.95	A	0.9794
135.1	74	0.362	A	0.9794
112	89.3	2.27	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