NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1907	5.243	0.0184	A₁	0.9097
1843	5.425	2.642	B₂	0.9097
1525	6.557	2.582	B₂	0.9691
1512	6.612	21.64	A₁	0.9691
1508	6.633	50.07	B₂	0.9691
1476	6.777	1.915	A₁	0.9691
1461	6.846	17.97	B₂	0.9691
1417	7.056	24.42	B₂	0.9691
1366	7.32	47.79	A₁	0.9691
1324	7.555	3.267	B₂	0.9691
1301	7.686	11.78	A₁	0.9691
1259	7.941	1.694	A₁	0.9691
1219	8.203	0.1208	B₂	0.9691
1164	8.591	12.77	A₁	0.9691
1141	8.761	0.1628	B₂	0.9691
1115	8.965	0.6653	A₁	0.9691
1084	9.228	31.46	B₂	0.9691
1036	9.649	14.91	A₁	0.9794
1011	9.889	11.9	B₂	0.9794
999.4	10.01	0.2653	A₁	0.9794
901.2	11.1	15.9	A₁	0.9794
833.2	12	5.388	B₂	0.9794
742.8	13.46	0.4406	B₁	0.9794
689.5	14.5	0	A₂	0.9794
680	14.71	3.241	A₁	0.9794
671.3	14.9	21.7	B₂	0.9794
630.3	15.87	1.536	B₁	0.9794
579.3	17.26	2.053	A₁	0.9794
570.5	17.53	0.0262	B₁	0.9794
559.1	17.89	2.907	A₁	0.9794
554.2	18.05	1.846	B₂	0.9794
517.8	19.31	5.449	A₁	0.9794
503.6	19.86	0	A₂	0.9794
488.7	20.46	0	B₂	0.9794
450.6	22.19	0.4099	B₁	0.9794
432.5	23.12	35.14	A₁	0.9794
430.8	23.21	0	A₂	0.9794
428.5	23.34	19.96	B₂	0.9794
417.9	23.93	1.322	B₁	0.9794
404	24.75	0	A₂	0.9794
402.9	24.82	27.92	B₂	0.9794
370.2	27.01	4.819	A₁	0.9794
361.3	27.68	21.66	B₂	0.9794
322.2	31.04	0	A₂	0.9794
317.2	31.53	0.0021	B₁	0.9794
314.4	31.81	0.5495	A₁	0.9794
284.6	35.14	0.0919	B₁	0.9794
216.7	46.15	0	A₂	0.9794
197.2	50.71	0.0021	B₁	0.9794
101.3	98.76	0.0092	B₁	0.9794
96.84	103.3	0	A₂	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