NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1639	6.102	5.324	A₁	0.9691
1531	6.531	0.1054	A₁	0.9691
1531	6.531	2.28	B₂	0.9691
1511	6.618	0.4629	B₂	0.9691
1453	6.885	4.768	A₁	0.9691
1450	6.896	0.919	B₂	0.9691
1440	6.946	7.953	A₁	0.9691
1419	7.047	3.269	B₂	0.9691
1387	7.212	10.41	A₁	0.9691
1340	7.465	0.1387	B₂	0.9691
1329	7.524	0.5314	A₁	0.9691
1308	7.645	2.509	A₁	0.9691
1303	7.677	3.739	B₂	0.9691
1275	7.842	24.42	A₁	0.9691
1253	7.979	2.451	B₂	0.9691
1211	8.255	6.733	B₂	0.9691
1209	8.27	0.2463	A₁	0.9691
1165	8.584	0.001	B₂	0.9691
1104	9.055	12.02	A₁	0.9691
1096	9.121	0.685	B₂	0.9691
1077	9.282	0.3076	A₁	0.9691
1025	9.758	0.0394	B₂	0.9794
932.3	10.73	1.321	A₁	0.9794
871.2	11.48	16.21	B₂	0.9794
818.3	12.22	0.7429	A₁	0.9794
791.1	12.64	3.479	B₂	0.9794
784.4	12.75	1.751	B₁	0.9794
734	13.62	0	A₂	0.9794
706.6	14.15	3.314	A₁	0.9794
693.1	14.43	0.0337	B₁	0.9794
614.4	16.28	0	A₂	0.9794
608.6	16.43	1.257	B₂	0.9794
608.5	16.43	4.717	A₁	0.9794
588	17.01	2.282	A₁	0.9794
578.5	17.29	0.9263	B₁	0.9794
568.9	17.58	30.89	A₁	0.9794
549.4	18.2	0.2615	B₂	0.9794
535.6	18.67	15.9	B₂	0.9794
535.1	18.69	0	A₂	0.9794
490.7	20.38	1.143	B₁	0.9794
486.4	20.56	1.425	A₁	0.9794
452	22.12	0.1936	B₁	0.9794
447.9	22.33	0.2874	B₂	0.9794
415.4	24.07	0	A₂	0.9794
403.3	24.79	5.698	A₁	0.9794
401.4	24.91	2.009	B₁	0.9794
395.5	25.28	0.7569	B₂	0.9794
334.8	29.87	0	A₂	0.9794
322.5	31.01	0.6365	B₁	0.9794
310.7	32.18	1.377	B₂	0.9794
304.7	32.81	0	A₂	0.9794
286.5	34.9	3.068	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS