NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3606	2.773	148	A	0.9597
3305	3.025	368	A	0.9597
3109	3.217	0.49	A	0.9597
3099	3.227	0.116	A	0.9597
3098	3.228	0.209	A	0.9597
3093	3.233	0.754	A	0.9597
3084	3.243	0.799	A	0.9597
3081	3.245	0.547	A	0.9597
2788	3.587	17.3	A	0.9597
1642	6.089	69.5	A	0.9691
1598	6.257	98	A	0.9691
1556	6.428	37	A	0.9691
1518	6.588	291	A	0.9691
1484	6.74	167	A	0.9691
1458	6.86	31.9	A	0.9691
1422	7.032	35	A	0.9691
1384	7.224	19.9	A	0.9691
1360	7.353	32.2	A	0.9691
1340	7.46	156	A	0.9691
1262	7.926	64.8	A	0.9691
1259	7.946	46.6	A	0.9691
1233	8.111	48.8	A	0.9691
1207	8.287	1.93	A	0.9691
1173	8.529	13.4	A	0.9691
1164	8.593	70.8	A	0.9691
1152	8.677	86.8	A	0.9691
1125	8.89	36.4	A	0.9691
1095	9.135	34.5	A	0.9691
1054	9.486	22.1	A	0.9794
1035	9.659	12.9	A	0.9794
1015	9.854	1.25	A	0.9794
983.9	10.16	2.97	A	0.9794
977.4	10.23	1.65	A	0.9794
926.7	10.79	40.6	A	0.9794
897.3	11.14	4.17	A	0.9794
859.2	11.64	1.53	A	0.9794
836.7	11.95	2.86	A	0.9794
803.4	12.45	110	A	0.9794
780.6	12.81	77.6	A	0.9794
762.1	13.12	8.06	A	0.9794
710.9	14.07	1.8	A	0.9794
682.8	14.65	7.95	A	0.9794
657	15.22	16.1	A	0.9794
569	17.57	4.77	A	0.9794
560.5	17.84	25.5	A	0.9794
511.1	19.56	8.46	A	0.9794
473.5	21.12	4.11	A	0.9794
462.1	21.64	0.761	A	0.9794
413.6	24.18	0.299	A	0.9794
398.3	25.11	3.41	A	0.9794
331.5	30.17	19.7	A	0.9794
317.9	31.46	79.8	A	0.9794
289.3	34.56	3.17	A	0.9794
263.6	37.94	1.04	A	0.9794
193.4	51.7	2.25	A	0.9794
124.9	80.05	0.935	A	0.9794
90.34	110.7	2.47	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