NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3143	3.182	0.805	A'	0.9597
3105	3.22	0.224	A'	0.9597
3098	3.228	0.191	A'	0.9597
3094	3.232	0.377	A'	0.9597
3084	3.242	0.0584	A'	0.9597
3083	3.243	0.536	A'	0.9597
3081	3.246	0.0272	A'	0.9597
3076	3.251	0.0493	A'	0.9597
3052	3.276	3.38	A'	0.9597
1627	6.147	416	A'	0.9691
1608	6.22	24.6	A'	0.9691
1569	6.375	39.4	A'	0.9691
1535	6.515	14.6	A'	0.9691
1497	6.68	60	A'	0.9691
1460	6.85	40.3	A'	0.9691
1454	6.877	33.4	A'	0.9691
1406	7.113	25	A'	0.9691
1384	7.224	69.4	A'	0.9691
1369	7.303	100	A'	0.9691
1344	7.439	8.53	A'	0.9691
1276	7.834	20.2	A'	0.9691
1236	8.091	14.8	A'	0.9691
1200	8.333	22.7	A'	0.9691
1171	8.543	13	A'	0.9691
1156	8.651	18.1	A'	0.9691
1125	8.885	1.84	A'	0.9691
1048	9.543	30.5	A"	0.9794
1027	9.737	4.66	A'	0.9794
1014	9.858	1.48	A"	0.9794
998	10.02	0.793	A'	0.9794
986.6	10.14	1.73	A"	0.9794
977.7	10.23	1.06	A"	0.9794
935.9	10.68	0.643	A'	0.9794
927.2	10.78	7.03	A"	0.9794
891.4	11.22	16.3	A"	0.9794
887.6	11.27	0.226	A'	0.9794
820.9	12.18	24.6	A"	0.9794
767.3	13.03	24.2	A"	0.9794
753	13.28	8.84	A"	0.9794
749.4	13.34	2.97	A'	0.9794
714	14	1.46	A'	0.9794
632.5	15.81	0.0002	A"	0.9794
620.9	16.11	0.501	A"	0.9794
613.9	16.29	2.05	A'	0.9794
506.2	19.75	5.69	A'	0.9794
467.9	21.37	13.1	A"	0.9794
453.3	22.06	1.68	A'	0.9794
447	22.37	4.92	A"	0.9794
404	24.75	1.02	A'	0.9794
365.8	27.34	1.29	A"	0.9794
273.4	36.58	2.61	A'	0.9794
231.1	43.27	0.0865	A"	0.9794
170.2	58.74	0.469	A"	0.9794
99.97	100	3.72	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