NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.221	0.0553	A₁	0.9597
3105	3.221	1.929	B₂	0.9597
3098	3.228	0.0321	A₁	0.9597
3098	3.228	0.0074	B₂	0.9597
3089	3.237	0.8234	A₁	0.9597
3089	3.237	0.3684	B₂	0.9597
3078	3.248	0.0523	A₁	0.9597
3078	3.249	0.475	B₂	0.9597
3072	3.255	0.0349	A₁	0.9597
1575	6.348	51.97	A₁	0.9691
1541	6.491	0.1592	A₁	0.9691
1539	6.498	1.551	B₂	0.9691
1530	6.535	75.97	B₂	0.9691
1503	6.652	0.0001	B₂	0.9691
1485	6.733	0.0516	A₁	0.9691
1449	6.901	19.5	A₁	0.9691
1418	7.051	201.4	B₂	0.9691
1400	7.144	113.6	B₂	0.9691
1392	7.186	6.203	B₂	0.9691
1357	7.369	0.4555	A₁	0.9691
1327	7.534	238	B₂	0.9691
1279	7.82	0.0533	A₁	0.9691
1255	7.968	7.575	A₁	0.9691
1235	8.098	9.989	A₁	0.9691
1232	8.119	41.47	B₂	0.9691
1183	8.452	52.5	B₂	0.9691
1174	8.519	0.0505	A₁	0.9691
1162	8.605	0.5734	B₂	0.9691
1121	8.917	0.4551	A₁	0.9691
1091	9.165	0.0076	B₂	0.9691
1034	9.675	0.2526	A₁	0.9794
1033	9.68	1.986	B₂	0.9794
1007	9.933	0.0891	B₁	0.9794
1005	9.95	0	A₂	0.9794
972.3	10.28	3.731	B₁	0.9794
969	10.32	0	A₂	0.9794
922.3	10.84	10.38	B₁	0.9794
910.3	10.99	1.679	B₂	0.9794
884.7	11.3	0	A₂	0.9794
882.2	11.33	0.1482	A₁	0.9794
870.2	11.49	8.073	B₁	0.9794
831.6	12.03	11.9	B₂	0.9794
760.5	13.15	0	A₂	0.9794
759.1	13.17	89.99	B₁	0.9794
746.3	13.4	0.2692	A₁	0.9794
738.1	13.55	1.266	B₁	0.9794
713.1	14.02	0	A₂	0.9794
649.8	15.39	0.1115	A₁	0.9794
607.9	16.45	0.6213	A₁	0.9794
594.2	16.83	0.8835	B₂	0.9794
561.8	17.8	0.1986	B₁	0.9794
512	19.53	0.8589	B₂	0.9794
472.1	21.18	0	A₂	0.9794
469.6	21.29	15.23	B₁	0.9794
440.6	22.7	0	A₂	0.9794
387	25.84	0.0052	A₁	0.9794
379.1	26.38	0.7371	B₁	0.9794
363.2	27.53	0.0935	B₂	0.9794
276.8	36.12	0.7125	B₁	0.9794
224.4	44.57	0.9114	A₁	0.9794
214.8	46.55	0	A₂	0.9794
115	86.94	0	A₂	0.9794
85.44	117	2.226	B₁	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