NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3601	2.777	25.6	A	0.9597
3496	2.86	134	A	0.9597
3080	3.247	29.6	A	0.9597
3072	3.255	17	A	0.9597
3066	3.262	28.4	A	0.9597
3053	3.276	1.99	A	0.9597
3050	3.279	21.7	A	0.9597
3047	3.282	2.1	A	0.9597
2769	3.611	74.1	A	0.9597
1670	5.987	94.5	A	0.9691
1573	6.359	23.8	A	0.9691
1529	6.542	0.529	A	0.9691
1477	6.769	26.7	A	0.9691
1431	6.989	24.6	A	0.9691
1420	7.043	153	A	0.9691
1391	7.188	25	A	0.9691
1346	7.429	39.1	A	0.9691
1321	7.57	1.3	A	0.9691
1304	7.67	11.8	A	0.9691
1279	7.816	164	A	0.9691
1242	8.053	55.6	A	0.9691
1230	8.13	22.3	A	0.9691
1186	8.431	27.5	A	0.9691
1173	8.525	108	A	0.9691
1167	8.568	77.2	A	0.9691
1142	8.754	4.96	A	0.9691
1110	9.006	23.5	A	0.9691
1067	9.37	13	A	0.9794
1030	9.712	0.312	A	0.9794
983.9	10.16	123	A	0.9794
947.7	10.55	0.759	A	0.9794
916	10.92	7	A	0.9794
900.1	11.11	1.42	A	0.9794
871.6	11.47	11.9	A	0.9794
855.8	11.69	21.9	A	0.9794
839.6	11.91	5.31	A	0.9794
776	12.89	23.4	A	0.9794
745.6	13.41	31.3	A	0.9794
731.4	13.67	12.7	A	0.9794
696.6	14.36	2.64	A	0.9794
665	15.04	3.91	A	0.9794
640.4	15.62	22.9	A	0.9794
606.4	16.49	7.55	A	0.9794
572.3	17.47	128	A	0.9794
548.9	18.22	7.37	A	0.9794
529.6	18.88	10.7	A	0.9794
450.1	22.22	6.49	A	0.9794
434.8	23	3.78	A	0.9794
403.5	24.78	6.11	A	0.9794
386.9	25.85	1.45	A	0.9794
313	31.95	4.62	A	0.9794
289.1	34.59	2.07	A	0.9794
277.9	35.98	10.3	A	0.9794
264.8	37.76	45.9	A	0.9794
203.4	49.16	1.84	A	0.9794
117.3	85.22	0.576	A	0.9794
75.41	132.6	2.56	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