NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3100	3.226	3.45	A	0.9597
3088	3.238	2.29	A	0.9597
3071	3.256	0.944	A	0.9597
3066	3.262	3.25	A	0.9597
3053	3.276	16.6	A	0.9597
3000	3.333	1.98	A	0.9597
2978	3.358	2.41	A	0.9597
2957	3.381	8.84	A	0.9597
2920	3.424	7.2	A	0.9597
2714	3.685	47.5	A	0.9597
2612	3.828	52.1	A	0.9597
1604	6.236	27.6	A	0.9691
1583	6.317	3.91	A	0.9691
1495	6.69	1.19	A	0.9691
1468	6.813	11.5	A	0.9691
1464	6.828	2.5	A	0.9691
1427	7.007	30.1	A	0.9691
1394	7.172	0.569	A	0.9691
1350	7.407	12	A	0.9691
1334	7.495	41.1	A	0.9691
1331	7.515	10.4	A	0.9691
1290	7.753	2.45	A	0.9691
1280	7.813	76	A	0.9691
1264	7.912	9.42	A	0.9691
1213	8.242	1.56	A	0.9691
1192	8.392	33.4	A	0.9691
1180	8.475	2.17	A	0.9691
1167	8.566	0.723	A	0.9691
1162	8.609	8.73	A	0.9691
1105	9.05	7.26	A	0.9691
1069	9.353	23.9	A	0.9794
1047	9.55	2.47	A	0.9794
1015	9.851	7.54	A	0.9794
1002	9.985	24	A	0.9794
994.9	10.05	0.432	A	0.9794
951.4	10.51	1.99	A	0.9794
926.8	10.79	12.3	A	0.9794
907.5	11.02	3.65	A	0.9794
886.1	11.29	8.14	A	0.9794
873.2	11.45	0.758	A	0.9794
797	12.55	15.7	A	0.9794
767.2	13.03	0.944	A	0.9794
757.5	13.2	45.6	A	0.9794
734.3	13.62	4	A	0.9794
697.5	14.34	1.84	A	0.9794
611.8	16.34	20.8	A	0.9794
551.5	18.13	6.44	A	0.9794
527.4	18.96	35.2	A	0.9794
484.1	20.66	9.12	A	0.9794
454.6	22	13	A	0.9794
440.2	22.72	12	A	0.9794
379.5	26.35	32.3	A	0.9794
344.7	29.01	2.37	A	0.9794
241.3	41.44	10.5	A	0.9794
216	46.3	19.9	A	0.9794
146.3	68.33	0.953	A	0.9794
109.1	91.65	1.59	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