NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3100	3.226	0.3826	A₁	0.9597
3100	3.226	0.4533	B₂	0.9597
3087	3.239	0.0653	A₁	0.9597
3086	3.24	2.09	B₂	0.9597
3084	3.242	3.13	A₁	0.9597
3081	3.246	0.1009	A₁	0.9597
3080	3.246	50.26	B₂	0.9597
3077	3.25	225.6	B₂	0.9597
2860	3.496	12.85	B₁	0.9597
2855	3.503	49.36	A₁	0.9597
1548	6.46	49.49	B₂	0.9691
1543	6.481	87.86	A₁	0.9691
1534	6.52	23.91	A₁	0.9691
1510	6.622	7.22	A₁	0.9691
1499	6.669	0.2491	B₂	0.9691
1451	6.893	108.8	B₂	0.9691
1423	7.028	4.505	B₂	0.9691
1411	7.086	0.0174	A₁	0.9691
1373	7.281	1.661	A₁	0.9691
1351	7.404	16.95	B₂	0.9691
1333	7.502	21.38	A₁	0.9691
1327	7.535	353.6	B₂	0.9691
1292	7.741	141.6	A₁	0.9691
1232	8.117	41.92	B₂	0.9691
1229	8.137	6.007	A₁	0.9691
1188	8.421	6.552	A₁	0.9691
1187	8.424	2.905	B₂	0.9691
1154	8.666	181.5	B₂	0.9691
1109	9.014	65.58	B₂	0.9691
1106	9.042	0	A₂	0.9691
1102	9.074	5.335	A₁	0.9691
1074	9.315	11.99	A₁	0.9794
1040	9.615	122.1	B₂	0.9794
986.8	10.13	0.2087	B₁	0.9794
980.8	10.2	0	A₂	0.9794
976.3	10.24	1359	B₂	0.9794
952.5	10.5	10.03	A₁	0.9794
938.8	10.65	15.82	B₁	0.9794
903.5	11.07	10.63	B₁	0.9794
883.2	11.32	0	A₂	0.9794
821.3	12.18	5.231	B₁	0.9794
810.9	12.33	0	A₂	0.9794
805	12.42	33.47	B₂	0.9794
798.4	12.53	0.1663	A₁	0.9794
763.8	13.09	81.5	B₁	0.9794
753.1	13.28	0.7765	A₁	0.9794
747.7	13.37	0	A₂	0.9794
674.5	14.83	0.2214	B₁	0.9794
602.7	16.59	0	A₂	0.9794
601.9	16.61	0.9016	A₁	0.9794
527.2	18.97	4.405	B₁	0.9794
511.5	19.55	299.5	B₂	0.9794
469.8	21.28	2.541	B₁	0.9794
461.4	21.67	2.819	A₁	0.9794
459.5	21.76	3.466	B₂	0.9794
444.2	22.51	0	A₂	0.9794
415.7	24.05	0.0066	A₁	0.9794
295.2	33.87	1301	B₂	0.9794
258.8	38.64	0	A₂	0.9794
253	39.52	1.016	B₁	0.9794
200	50	14.76	B₁	0.9794
147.3	67.89	0	A₂	0.9794
131.6	75.97	4.325	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