NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1639	6.102	5.32	A₁	0.9691
1531	6.531	0.105	A₁	0.9691
1531	6.531	2.28	B₂	0.9691
1511	6.618	0.463	B₂	0.9691
1453	6.885	4.77	A₁	0.9691
1450	6.896	0.919	B₂	0.9691
1440	6.946	7.95	A₁	0.9691
1419	7.047	3.27	B₂	0.9691
1387	7.212	10.4	A₁	0.9691
1340	7.465	0.139	B₂	0.9691
1329	7.524	0.531	A₁	0.9691
1308	7.645	2.51	A₁	0.9691
1303	7.677	3.74	B₂	0.9691
1275	7.842	24.4	A₁	0.9691
1253	7.979	2.45	B₂	0.9691
1211	8.255	6.73	B₂	0.9691
1209	8.27	0.246	A₁	0.9691
1165	8.584	0.001	B₂	0.9691
1104	9.055	12	A₁	0.9691
1096	9.121	0.685	B₂	0.9691
1077	9.282	0.308	A₁	0.9691
1025	9.758	0.0394	B₂	0.9794
932.3	10.73	1.32	A₁	0.9794
871.2	11.48	16.2	B₂	0.9794
818.3	12.22	0.743	A₁	0.9794
791.1	12.64	3.48	B₂	0.9794
784.4	12.75	1.75	B₁	0.9794
734	13.62	0	A₂	0.9794
706.6	14.15	3.31	A₁	0.9794
693.1	14.43	0.0337	B₁	0.9794
614.4	16.28	0	A₂	0.9794
608.6	16.43	1.26	B₂	0.9794
608.5	16.43	4.72	A₁	0.9794
588	17.01	2.28	A₁	0.9794
578.5	17.29	0.926	B₁	0.9794
568.9	17.58	30.9	A₁	0.9794
549.4	18.2	0.262	B₂	0.9794
535.6	18.67	15.9	B₂	0.9794
535.1	18.69	0	A₂	0.9794
490.7	20.38	1.14	B₁	0.9794
486.4	20.56	1.43	A₁	0.9794
452	22.12	0.194	B₁	0.9794
447.9	22.33	0.287	B₂	0.9794
415.4	24.07	0	A₂	0.9794
403.3	24.79	5.7	A₁	0.9794
401.4	24.91	2.01	B₁	0.9794
395.5	25.28	0.757	B₂	0.9794
334.8	29.87	0	A₂	0.9794
322.5	31.01	0.636	B₁	0.9794
310.7	32.18	1.38	B₂	0.9794
304.7	32.81	0	A₂	0.9794
286.5	34.9	3.07	A₁	0.9794
273.9	36.5	0.0048	B₁	0.9794
230.9	43.31	0	A₂	0.9794
138.5	72.23	0.004	B₁	0.9794
127.8	78.24	0	A₂	0.9794
56.51	176.9	0.0069	B₁	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