NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1889	5.294	1.862	A₁	0.9097
1820	5.493	9.43	B₂	0.9097
1669	5.992	1.504	B₂	0.9523
1669	5.993	2.094	A₁	0.9523
1521	6.574	24.92	A₁	0.9523
1520	6.579	26.4	B₂	0.9523
1506	6.641	13.25	B₂	0.9523
1478	6.767	29.06	A₁	0.9523
1444	6.926	43.28	B₂	0.9523
1426	7.014	1.982	B₂	0.9523
1387	7.209	34.4	A₁	0.9523
1380	7.249	12.46	A₁	0.9523
1362	7.34	4.698	B₂	0.9523
1344	7.438	26.71	B₂	0.9523
1343	7.443	1.843	A₁	0.9523
1299	7.7	0.5809	A₁	0.9523
1266	7.897	1.145	B₂	0.9523
1246	8.023	10.1	B₂	0.9523
1214	8.235	17.79	A₁	0.9523
1190	8.403	4.369	B₂	0.9523
1172	8.536	14.15	A₁	0.9523
1112	8.992	0.0005	A₁	0.9523
1093	9.15	0.0004	B₂	0.9523
1060	9.433	10.36	A₁	0.9523
1048	9.538	32.4	B₂	0.9563
992.5	10.08	6.051	A₁	0.9563
981.1	10.19	2.764	A₁	0.9563
973.9	10.27	7.742	B₂	0.9563
887.3	11.27	6.655	A₁	0.9563
880.7	11.35	2.095	B₂	0.9563
813	12.3	2.778	A₁	0.9563
772.1	12.95	5.365	B₂	0.9563
745.5	13.41	0.3266	B₁	0.9563
718.7	13.91	0	A₂	0.9563
710.9	14.07	18.03	A₁	0.9563
684.1	14.62	0.3515	B₁	0.9563
641.8	15.58	2.311	B₂	0.9563
635.1	15.75	0	A₂	0.9563
617.1	16.21	15.17	B₂	0.9563
612.1	16.34	0.0242	B₁	0.9563
606.1	16.5	0.3575	B₁	0.9563
602.4	16.6	0.0009	A₁	0.9563
592.2	16.89	0.0054	A₁	0.9563
578.6	17.28	0	A₂	0.9563
574.4	17.41	37.86	A₁	0.9563
552.4	18.1	36.94	B₂	0.9563
527.5	18.96	23.14	A₁	0.9563
523.8	19.09	12.68	B₂	0.9563
498.4	20.07	78.36	B₂	0.9563
495.9	20.17	0.0964	B₁	0.9563
482	20.75	0	A₂	0.9563
479.8	20.84	0.0061	B₁	0.9563
473.6	21.11	61.29	B₂	0.9563
472.9	21.15	2.265	A₁	0.9563
451.2	22.17	10.08	A₁	0.9563
445.2	22.46	0	A₂	0.9563
412.9	24.22	0	B₂	0.9563
403.1	24.81	0.029	B₁	0.9563
397.7	25.15	0	A₂	0.9563
379.4	26.36	0.2489	A₁	0.9563
375.1	26.66	0.0014	B₁	0.9563
349.3	28.63	0	A₂	0.9563
332.6	30.06	0.0429	A₁	0.9563
332.1	30.11	0.6635	B₂	0.9563
307.4	32.53	0	A₂	0.9563
299.9	33.34	0.0488	B₁	0.9563
247.3	40.44	0.2261	B₁	0.9563
216.9	46.11	0.4476	B₂	0.9563
206	48.55	0.0639	B₁	0.9563
162.2	61.67	0	A₂	0.9563
122.3	81.74	0.0589	A₁	0.9563
120.9	82.72	0	A₂	0.9563
100.7	99.28	0.019	B₁	0.9563
63.01	158.7	0.0021	B₁	0.9563
51.1	195.7	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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