NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3635	2.751	143	A	0.9597
3079	3.248	5.11	A	0.9597
3076	3.25	36.1	A	0.9597
3067	3.261	27.9	A	0.9597
3063	3.264	35.6	A	0.9597
3060	3.268	17.4	A	0.9597
3050	3.279	0.307	A	0.9597
3045	3.284	9.05	A	0.9597
3042	3.288	2.94	A	0.9597
1607	6.223	9.23	A	0.9691
1594	6.275	4.54	A	0.9691
1543	6.48	26.9	A	0.9691
1524	6.562	17	A	0.9691
1486	6.728	9.93	A	0.9691
1449	6.9	2.21	A	0.9691
1429	7	4.12	A	0.9691
1389	7.2	7.78	A	0.9691
1356	7.373	16.7	A	0.9691
1350	7.407	7.24	A	0.9691
1262	7.922	123	A	0.9691
1259	7.945	1.23	A	0.9691
1227	8.147	66.1	A	0.9691
1212	8.249	83.6	A	0.9691
1193	8.384	41.3	A	0.9691
1148	8.707	6.69	A	0.9691
1146	8.723	7.65	A	0.9691
1130	8.848	52.9	A	0.9691
1098	9.108	33	A	0.9691
1031	9.702	2.45	A	0.9794
959.7	10.42	0.0004	A	0.9794
946.3	10.57	1.67	A	0.9794
943.9	10.59	0.311	A	0.9794
923.1	10.83	3.04	A	0.9794
905.8	11.04	2.45	A	0.9794
865.6	11.55	1.62	A	0.9794
829	12.06	39.8	A	0.9794
804.7	12.43	25.5	A	0.9794
758.5	13.18	0.112	A	0.9794
753.4	13.27	0.0671	A	0.9794
741.2	13.49	19.4	A	0.9794
719	13.91	2.18	A	0.9794
638	15.67	1.52	A	0.9794
623.9	16.03	2.47	A	0.9794
566.1	17.66	15.1	A	0.9794
542.4	18.44	22.3	A	0.9794
509.3	19.63	2.02	A	0.9794
508.8	19.65	0.107	A	0.9794
471.2	21.22	6.9	A	0.9794
429.1	23.31	0.542	A	0.9794
407.3	24.55	4.18	A	0.9794
331.2	30.19	1.25	A	0.9794
325.3	30.74	44.3	A	0.9794
255.5	39.13	62.2	A	0.9794
201.6	49.61	10.5	A	0.9794
158.2	63.21	2.36	A	0.9794
157.7	63.42	16.7	A	0.9794
87.33	114.5	0.52	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