NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.22	0.0128	A	0.9597
3096	3.23	0.0146	A	0.9597
3094	3.232	0.394	A	0.9597
3083	3.244	0.403	A	0.9597
3081	3.246	0.0858	A	0.9597
3079	3.248	0.043	A	0.9597
3071	3.257	1.03	A	0.9597
3031	3.299	11.5	A	0.9597
2975	3.361	0.567	A	0.9597
2925	3.419	7.04	A	0.9597
1577	6.341	15	A	0.9691
1543	6.481	34.4	A	0.9691
1511	6.616	102	A	0.9691
1490	6.713	26.6	A	0.9691
1470	6.804	1.53	A	0.9691
1458	6.86	16.4	A	0.9691
1449	6.901	13.5	A	0.9691
1425	7.016	23.5	A	0.9691
1394	7.172	9.2	A	0.9691
1389	7.199	53.5	A	0.9691
1370	7.299	13.4	A	0.9691
1344	7.443	3.98	A	0.9691
1275	7.841	7.71	A	0.9691
1247	8.017	33.3	A	0.9691
1215	8.228	226	A	0.9691
1170	8.544	4.44	A	0.9691
1167	8.568	7.48	A	0.9691
1129	8.857	5.97	A	0.9691
1094	9.14	2.65	A	0.9691
1041	9.607	9.6	A	0.9794
1040	9.619	2.3	A	0.9794
1005	9.951	31	A	0.9794
1003	9.967	0.182	A	0.9794
982.3	10.18	1.5	A	0.9794
963.4	10.38	0.318	A	0.9794
942.4	10.61	9.37	A	0.9794
920.3	10.87	0.232	A	0.9794
877.3	11.4	0.593	A	0.9794
866.6	11.54	5.05	A	0.9794
824.8	12.12	26.9	A	0.9794
766.3	13.05	0.129	A	0.9794
752.8	13.28	34.3	A	0.9794
722.2	13.85	0.76	A	0.9794
697.5	14.34	0.549	A	0.9794
598	16.72	8.64	A	0.9794
576.1	17.36	0.223	A	0.9794
497	20.12	0.824	A	0.9794
474.8	21.06	1.79	A	0.9794
438.1	22.83	0.127	A	0.9794
419.2	23.85	16.1	A	0.9794
382.7	26.13	0.226	A	0.9794
382	26.18	1.21	A	0.9794
256.6	38.97	0.0015	A	0.9794
256.2	39.04	0.152	A	0.9794
174.3	57.37	0.758	A	0.9794
106.8	93.63	0.92	A	0.9794
47.14	212.1	0.926	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