NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3077	3.25	30.8	A	0.9597
3064	3.264	43.8	A	0.9597
3061	3.267	22.9	A	0.9597
3050	3.278	1.15	A	0.9597
3046	3.283	12.5	A	0.9597
3043	3.287	5.41	A	0.9597
3042	3.287	11.9	A	0.9597
2999	3.334	16.3	A	0.9597
2965	3.373	21.7	A	0.9597
2917	3.428	39.2	A	0.9597
1639	6.101	8.06	A	0.9691
1613	6.201	8.69	A	0.9691
1577	6.34	0.0749	A	0.9691
1516	6.596	9.91	A	0.9691
1479	6.762	3.98	A	0.9691
1473	6.788	1	A	0.9691
1467	6.819	5.57	A	0.9691
1436	6.963	2.24	A	0.9691
1398	7.152	0.429	A	0.9691
1378	7.255	3.01	A	0.9691
1370	7.3	0.419	A	0.9691
1357	7.371	1.67	A	0.9691
1260	7.94	6.09	A	0.9691
1247	8.022	0.137	A	0.9691
1208	8.276	0.824	A	0.9691
1170	8.544	1.88	A	0.9691
1152	8.68	0.446	A	0.9691
1149	8.703	1.38	A	0.9691
1120	8.928	1.76	A	0.9691
1055	9.482	4.45	A	0.9794
1030	9.708	1.12	A	0.9794
1014	9.866	7	A	0.9794
968.1	10.33	0.0009	A	0.9794
950.4	10.52	0.737	A	0.9794
948	10.55	0.91	A	0.9794
933.4	10.71	1.91	A	0.9794
890.2	11.23	3.08	A	0.9794
879.2	11.37	0.132	A	0.9794
852.2	11.73	10.6	A	0.9794
815.6	12.26	37.9	A	0.9794
768.3	13.02	0.177	A	0.9794
766.9	13.04	1.6	A	0.9794
743.1	13.46	19.4	A	0.9794
698.2	14.32	0.562	A	0.9794
628.3	15.92	0.633	A	0.9794
623.4	16.04	2.5	A	0.9794
516.7	19.35	0.044	A	0.9794
507.2	19.71	0.0144	A	0.9794
481.4	20.77	10.1	A	0.9794
443.9	22.53	0.0386	A	0.9794
402.2	24.86	1.44	A	0.9794
396.1	25.25	0.0956	A	0.9794
278	35.98	0.285	A	0.9794
256.8	38.94	0.7	A	0.9794
180.7	55.33	0.454	A	0.9794
120.5	83.01	0.661	A	0.9794
89.6	111.6	0.502	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