NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3104	3.221	0.174	A	0.9597
3097	3.229	0.799	B	0.9597
3088	3.238	0.0065	A	0.9597
3085	3.241	0.0597	B	0.9597
2998	3.335	7.68	B	0.9597
2997	3.337	7.37	A	0.9597
2955	3.384	1.96	A	0.9597
2955	3.385	4.58	B	0.9597
2941	3.4	19.2	B	0.9597
2932	3.411	6.76	A	0.9597
2832	3.531	58.4	A	0.9597
2830	3.533	19.7	B	0.9597
1524	6.564	0	A	0.9691
1492	6.7	0.586	B	0.9691
1480	6.759	3.67	A	0.9691
1476	6.776	10.4	B	0.9691
1446	6.916	194	A	0.9691
1415	7.068	8.71	B	0.9691
1399	7.147	55.8	A	0.9691
1387	7.208	85	B	0.9691
1381	7.243	0.741	A	0.9691
1345	7.433	20.7	A	0.9691
1343	7.445	3.17	B	0.9691
1326	7.544	6.97	B	0.9691
1318	7.586	4.65	A	0.9691
1256	7.963	1.85	B	0.9691
1207	8.283	10.4	A	0.9691
1194	8.373	26.1	A	0.9691
1192	8.392	10.7	B	0.9691
1174	8.517	16.9	A	0.9691
1161	8.613	0.669	A	0.9691
1147	8.722	7.82	B	0.9691
1106	9.04	28.4	B	0.9691
1079	9.265	41.8	B	0.9691
1058	9.451	0.809	A	0.9794
1044	9.579	1.23	A	0.9794
999.2	10.01	0.132	A	0.9794
986.8	10.13	18	A	0.9794
973.7	10.27	2.12	B	0.9794
968.5	10.33	1.52	B	0.9794
923.7	10.83	1.84	B	0.9794
864.2	11.57	0.489	A	0.9794
856.8	11.67	0.474	A	0.9794
855.6	11.69	7.87	B	0.9794
802.1	12.47	18.8	A	0.9794
769.8	12.99	21.8	B	0.9794
742.4	13.47	25.6	B	0.9794
692.5	14.44	1.71	A	0.9794
641.2	15.59	3.43	A	0.9794
546.5	18.3	0.577	A	0.9794
539.2	18.54	3.8	B	0.9794
423.3	23.63	0.833	A	0.9794
411.3	24.31	4.26	B	0.9794
392.8	25.46	0.668	A	0.9794
382.7	26.13	9.19	B	0.9794
323.8	30.88	6.24	B	0.9794
288.7	34.64	0.0027	A	0.9794
226.8	44.1	3.99	B	0.9794
89.9	111.2	1.8	B	0.9794
89.89	111.2	0.223	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