NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3094	3.232	28.88	A₁	0.9597
3082	3.245	26.79	B₂	0.9597
3076	3.251	1.091	A₁	0.9597
3073	3.255	47.9	B₂	0.9597
3066	3.261	42.23	A₁	0.9597
3061	3.267	16.5	A₁	0.9597
3059	3.269	0.0001	B₂	0.9597
3050	3.278	3.212	B₂	0.9597
3050	3.279	4.871	A₁	0.9597
3047	3.282	0.1863	B₂	0.9597
1626	6.15	0.3915	A₁	0.9691
1621	6.169	0.3794	B₂	0.9691
1610	6.211	3.939	A₁	0.9691
1574	6.355	0.0445	B₂	0.9691
1532	6.527	1.545	A₁	0.9691
1505	6.646	5.984	B₂	0.9691
1460	6.848	11.92	B₂	0.9691
1440	6.943	2.666	A₁	0.9691
1423	7.029	1.365	A₁	0.9691
1416	7.063	0.2613	B₂	0.9691
1348	7.419	1.561	A₁	0.9691
1344	7.44	0.0768	B₂	0.9691
1294	7.727	1.601	A₁	0.9691
1270	7.872	0.0193	B₂	0.9691
1240	8.062	9.849	A₁	0.9691
1213	8.241	0.45	B₂	0.9691
1199	8.34	1.847	A₁	0.9691
1162	8.604	0.5309	B₂	0.9691
1161	8.616	0.286	A₁	0.9691
1150	8.694	0.0271	A₁	0.9691
1138	8.786	1.371	B₂	0.9691
1087	9.202	0.9047	A₁	0.9691
1050	9.521	0.7042	A₁	0.9794
1048	9.545	4.209	B₂	0.9794
996.5	10.03	1.024	B₂	0.9794
966.1	10.35	0	A₂	0.9794
965.3	10.36	0.0327	B₁	0.9794
950.1	10.52	0	A₂	0.9794
931.9	10.73	3.547	B₁	0.9794
917.4	10.9	0	A₂	0.9794
872.2	11.47	1.5	B₂	0.9794
867.8	11.52	9.866	B₁	0.9794
861.7	11.6	0	A₂	0.9794
826.1	12.11	0.1059	A₁	0.9794
815.9	12.26	46.14	B₁	0.9794
789.5	12.67	0	A₂	0.9794
753.4	13.27	0	A₂	0.9794
737.4	13.56	60.57	B₁	0.9794
712.6	14.03	2.613	B₂	0.9794
711.6	14.05	1.592	B₁	0.9794
710.2	14.08	0.0658	A₁	0.9794
618.9	16.16	5.198	B₂	0.9794
585.9	17.07	0	A₂	0.9794
546.3	18.31	0.3497	A₁	0.9794
538.7	18.56	0	A₂	0.9794
499.4	20.03	2.852	B₁	0.9794
495.3	20.19	0.7168	B₂	0.9794
437.1	22.88	1.801	B₂	0.9794
431.3	23.18	4.053	B₁	0.9794
403.3	24.79	0.4182	A₁	0.9794
393.4	25.42	0	A₂	0.9794
243.6	41.05	0.3644	A₁	0.9794
240.2	41.63	0	A₂	0.9794
228.1	43.84	2.31	B₁	0.9794
100.8	99.22	0.5447	B₁	0.9794
94.29	106.1	0	A₂	0.9794

Vibrations

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