NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3100	3.226	0.383	A₁	0.9597
3100	3.226	0.453	B₂	0.9597
3087	3.239	0.0653	A₁	0.9597
3086	3.24	2.09	B₂	0.9597
3084	3.242	3.13	A₁	0.9597
3081	3.246	0.101	A₁	0.9597
3080	3.246	50.3	B₂	0.9597
3077	3.25	226	B₂	0.9597
2860	3.496	12.8	B₁	0.9597
2855	3.503	49.4	A₁	0.9597
1548	6.46	49.5	B₂	0.9691
1543	6.481	87.9	A₁	0.9691
1534	6.52	23.9	A₁	0.9691
1510	6.622	7.22	A₁	0.9691
1499	6.669	0.249	B₂	0.9691
1451	6.893	109	B₂	0.9691
1423	7.028	4.51	B₂	0.9691
1411	7.086	0.0174	A₁	0.9691
1373	7.281	1.66	A₁	0.9691
1351	7.404	17	B₂	0.9691
1333	7.502	21.4	A₁	0.9691
1327	7.535	354	B₂	0.9691
1292	7.741	142	A₁	0.9691
1232	8.117	41.9	B₂	0.9691
1229	8.137	6.01	A₁	0.9691
1188	8.421	6.55	A₁	0.9691
1187	8.424	2.91	B₂	0.9691
1154	8.666	181	B₂	0.9691
1109	9.014	65.6	B₂	0.9691
1106	9.042	0	A₂	0.9691
1102	9.074	5.33	A₁	0.9691
1074	9.315	12	A₁	0.9794
1040	9.615	122	B₂	0.9794
986.8	10.13	0.209	B₁	0.9794
980.8	10.2	0	A₂	0.9794
976.3	10.24	1.36e+3	B₂	0.9794
952.5	10.5	10	A₁	0.9794
938.8	10.65	15.8	B₁	0.9794
903.5	11.07	10.6	B₁	0.9794
883.2	11.32	0	A₂	0.9794
821.3	12.18	5.23	B₁	0.9794
810.9	12.33	0	A₂	0.9794
805	12.42	33.5	B₂	0.9794
798.4	12.53	0.166	A₁	0.9794
763.8	13.09	81.5	B₁	0.9794
753.1	13.28	0.776	A₁	0.9794
747.7	13.37	0	A₂	0.9794
674.5	14.83	0.221	B₁	0.9794
602.7	16.59	0	A₂	0.9794
601.9	16.61	0.902	A₁	0.9794
527.2	18.97	4.4	B₁	0.9794
511.5	19.55	300	B₂	0.9794
469.8	21.28	2.54	B₁	0.9794
461.4	21.67	2.82	A₁	0.9794
459.5	21.76	3.47	B₂	0.9794
444.2	22.51	0	A₂	0.9794
415.7	24.05	0.0066	A₁	0.9794
295.2	33.87	1.3e+3	B₂	0.9794
258.8	38.64	0	A₂	0.9794
253	39.52	1.02	B₁	0.9794
200	50	14.8	B₁	0.9794
147.3	67.89	0	A₂	0.9794
131.6	75.97	4.33	B₁	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