NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.213	0.983	A	0.9597
3108	3.218	1.16	A	0.9597
3104	3.221	0.59	A	0.9597
3102	3.224	2.26	A	0.9597
3096	3.23	0.132	A	0.9597
3089	3.237	0.0404	A	0.9597
3085	3.241	0.0111	A	0.9597
3082	3.245	0.327	A	0.9597
3062	3.265	1.87	A	0.9597
1602	6.241	43.2	A	0.9691
1558	6.42	207	A	0.9691
1547	6.466	112	A	0.9691
1515	6.601	5.35	A	0.9691
1490	6.711	37.8	A	0.9691
1483	6.742	50	A	0.9691
1426	7.011	12	A	0.9691
1408	7.103	6.36	A	0.9691
1393	7.178	58.9	A	0.9691
1378	7.255	28.2	A	0.9691
1342	7.453	1.61	A	0.9691
1300	7.69	1.84	A	0.9691
1293	7.735	265	A	0.9691
1271	7.867	72.2	A	0.9691
1250	8.002	63.8	A	0.9691
1218	8.212	25.3	A	0.9691
1203	8.316	2.1	A	0.9691
1165	8.582	1.52	A	0.9691
1125	8.89	104	A	0.9691
1093	9.147	31.6	A	0.9691
1086	9.204	341	A	0.9794
1044	9.583	75.9	A	0.9794
1023	9.774	5.02	A	0.9794
1003	9.967	0.128	A	0.9794
998.2	10.02	0.676	A	0.9794
984	10.16	39.9	A	0.9794
974.9	10.26	5.25	A	0.9794
967.8	10.33	0.195	A	0.9794
943	10.6	2.88	A	0.9794
880.4	11.36	0.557	A	0.9794
873	11.46	8.64	A	0.9794
872.3	11.46	0.145	A	0.9794
825.6	12.11	4.03	A	0.9794
791	12.64	43.9	A	0.9794
758.2	13.19	5.35	A	0.9794
749.5	13.34	37.1	A	0.9794
712.7	14.03	3.44	A	0.9794
688.1	14.53	17.7	A	0.9794
688	14.53	0.247	A	0.9794
557.4	17.94	58.9	A	0.9794
530.6	18.85	89.9	A	0.9794
529.5	18.88	1.57	A	0.9794
483.6	20.68	14.5	A	0.9794
474.8	21.06	4.17	A	0.9794
438.2	22.82	1.13	A	0.9794
406.4	24.61	7.07	A	0.9794
392.1	25.5	0.41	A	0.9794
386.5	25.87	32.8	A	0.9794
368.3	27.15	4.16	A	0.9794
232.1	43.09	0.935	A	0.9794
229.4	43.59	7.03	A	0.9794
197.6	50.6	1.72	A	0.9794
93.68	106.7	1.53	A	0.9794
84.96	117.7	0.0031	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