NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1924	5.196	0	A	0.9097
1921	5.205	0.158	A	0.9097
1638	6.105	14.5	A	0.9097
1638	6.106	0	A	0.9097
1587	6.3	46.8	A	0.9691
1581	6.327	0	A	0.9691
1540	6.491	0	A	0.9691
1537	6.505	61.7	A	0.9691
1465	6.826	0	A	0.9691
1410	7.095	2.88	A	0.9691
1403	7.127	0	A	0.9691
1365	7.324	68	A	0.9691
1332	7.509	0	A	0.9691
1306	7.656	65	A	0.9691
1282	7.801	0	A	0.9691
1245	8.029	31.3	A	0.9691
1238	8.075	0	A	0.9691
1197	8.354	11.3	A	0.9691
1187	8.427	0	A	0.9691
1148	8.709	3.34	A	0.9691
1094	9.143	0	A	0.9691
1034	9.67	63.6	A	0.9794
1016	9.847	0	A	0.9794
983.5	10.17	0	A	0.9794
958.5	10.43	36.2	A	0.9794
933.3	10.72	8.09	A	0.9794
859.3	11.64	0	A	0.9794
761.5	13.13	5.64	A	0.9794
732.2	13.66	0	A	0.9794
710.6	14.07	2.5	A	0.9794
672.5	14.87	0	A	0.9794
652.4	15.33	0	A	0.9794
617.8	16.19	0.276	A	0.9794
608.6	16.43	27	A	0.9794
600.3	16.66	3.72	A	0.9794
593.7	16.84	0	A	0.9794
593.1	16.86	0	A	0.9794
583.8	17.13	0	A	0.9794
554.8	18.03	1.57	A	0.9794
520	19.23	0	A	0.9794
518	19.31	45	A	0.9794
482	20.75	107	A	0.9794
475.5	21.03	0	A	0.9794
454.4	22.01	0	A	0.9794
429.5	23.28	0	A	0.9794
408.5	24.48	0	A	0.9794
407.2	24.56	59.4	A	0.9794
391.4	25.55	10.1	A	0.9794
379	26.39	0.0028	A	0.9794
363.7	27.49	0	A	0.9794
354.6	28.2	0	A	0.9794
310.7	32.18	0	A	0.9794
305	32.79	0	A	0.9794
265.3	37.7	0.227	A	0.9794
252.5	39.6	173	A	0.9794
250.1	39.99	0	A	0.9794
249.9	40.02	0.435	A	0.9794
241.1	41.47	0	A	0.9794
204.3	48.94	0	A	0.9794
202.5	49.38	0.0188	A	0.9794
195.2	51.23	0.181	A	0.9794
156.6	63.88	0.0847	A	0.9794
144.8	69.05	0	A	0.9794
113.6	88.04	0	A	0.9794
90.04	111.1	0.0484	A	0.9794
41.23	242.6	0.119	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