NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3101	3.225	8.6	A	0.9597
3100	3.225	53.7	B	0.9597
3071	3.256	82.8	A	0.9597
3065	3.262	6.68	B	0.9597
3029	3.301	1.46	A	0.9597
3029	3.302	6.37	B	0.9597
3018	3.313	5.29	B	0.9597
3003	3.33	39.5	A	0.9597
2929	3.414	190	A	0.9597
2923	3.422	25.5	B	0.9597
2860	3.497	74.7	B	0.9597
2854	3.504	0.0289	A	0.9597
1508	6.63	9.07	B	0.9691
1466	6.822	0.0145	A	0.9691
1453	6.884	0.0056	A	0.9691
1435	6.968	60.4	B	0.9691
1432	6.982	88.3	A	0.9691
1428	7.004	23.4	B	0.9691
1416	7.06	147	A	0.9691
1384	7.226	2.06	B	0.9691
1359	7.359	0.706	A	0.9691
1328	7.533	85.7	A	0.9691
1285	7.78	21.7	B	0.9691
1244	8.038	1.89	A	0.9691
1222	8.186	10.6	B	0.9691
1204	8.303	0.0209	A	0.9691
1190	8.405	22.5	B	0.9691
1162	8.605	1.51	A	0.9691
1149	8.702	3.23	B	0.9691
1144	8.743	104	A	0.9691
1132	8.83	9.06	B	0.9691
1089	9.185	6.17	B	0.9691
1081	9.249	12.4	A	0.9691
1048	9.546	0.211	A	0.9794
1036	9.656	28.5	B	0.9794
1018	9.821	5.33	A	0.9794
984.9	10.15	6.01	B	0.9794
953.7	10.49	62.9	A	0.9794
938.2	10.66	186	A	0.9794
922.4	10.84	9.95	B	0.9794
889.2	11.25	3.89	A	0.9794
860.5	11.62	17.4	B	0.9794
838.7	11.92	11.7	A	0.9794
810.5	12.34	0.918	B	0.9794
768.4	13.01	22.9	B	0.9794
728.1	13.73	204	A	0.9794
714	14	4.92	A	0.9794
674.7	14.82	32.1	B	0.9794
645.6	15.49	52.4	A	0.9794
570	17.54	1.78	A	0.9794
524.5	19.07	10.8	B	0.9794
460	21.74	7.45	B	0.9794
397.9	25.13	3.24	A	0.9794
397.9	25.13	0.32	B	0.9794
333.4	29.99	31.7	A	0.9794
308.5	32.42	1.02	B	0.9794
262.2	38.14	3.01	A	0.9794
168.8	59.25	7.86	B	0.9794
138.3	72.31	0.743	A	0.9794
53.79	185.9	1.1	B	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