NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1922	5.202	0.421	A	0.9097
1695	5.899	133	A	0.9097
1659	6.028	26.7	A	0.9691
1556	6.428	25.1	A	0.9691
1547	6.466	10.8	A	0.9691
1524	6.563	2.19	A	0.9691
1488	6.722	1.04	A	0.9691
1451	6.893	0.976	A	0.9691
1390	7.192	39.1	A	0.9691
1370	7.298	13.6	A	0.9691
1341	7.459	22.3	A	0.9691
1299	7.699	3.64	A	0.9691
1275	7.84	9.81	A	0.9691
1249	8.004	9.52	A	0.9691
1237	8.086	17.6	A	0.9691
1179	8.482	0.719	A	0.9691
1110	9.005	17.1	A	0.9691
1091	9.162	25.3	A	0.9691
1087	9.201	11.5	A	0.9691
1030	9.705	3.61	A	0.9794
974.6	10.26	1.24	A	0.9794
922.7	10.84	14.1	A	0.9794
827.9	12.08	25.2	A	0.9794
750.4	13.33	0.0209	A	0.9794
729.4	13.71	28.1	A	0.9794
682.9	14.64	0.648	A	0.9794
673.6	14.85	1.44	A	0.9794
634	15.77	0.001	A	0.9794
593.8	16.84	3.02	A	0.9794
586.9	17.04	0.0977	A	0.9794
565.3	17.69	22.3	A	0.9794
540	18.52	1.37	A	0.9794
511.1	19.57	0.0415	A	0.9794
499.1	20.03	6.16	A	0.9794
480.3	20.82	0.3	A	0.9794
473.4	21.12	52.1	A	0.9794
455.8	21.94	8.12	A	0.9794
414.9	24.1	0.0007	A	0.9794
414.2	24.15	29.6	A	0.9794
386.3	25.88	0.185	A	0.9794
381.9	26.19	3.12	A	0.9794
367	27.25	14.2	A	0.9794
354.1	28.24	9.03	A	0.9794
314.1	31.84	0.754	A	0.9794
313.1	31.94	0.467	A	0.9794
299.6	33.38	0.107	A	0.9794
271.2	36.87	0.0019	A	0.9794
215	46.52	0.165	A	0.9794
212	47.17	2.82	A	0.9794
195.4	51.19	1.95	A	0.9794
129.7	77.07	0.0412	A	0.9794
115.1	86.87	1.04	A	0.9794
100.1	99.92	164	A	0.9794
78.25	127.8	0.0169	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