NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	1.686	A₁	0.9597
3118	3.207	3.145	B₂	0.9597
3102	3.224	0.0615	B₂	0.9597
3102	3.224	0.0847	A₁	0.9597
3091	3.235	0.0057	A₁	0.9597
3091	3.235	0.0468	B₂	0.9597
3083	3.244	0.0166	A₁	0.9597
3082	3.244	0.0098	B₂	0.9597
1606	6.225	13.28	B₂	0.9691
1574	6.352	111	A₁	0.9691
1549	6.454	11	A₁	0.9691
1491	6.707	6.704	B₂	0.9691
1447	6.913	7.468	A₁	0.9691
1410	7.093	0.1727	B₂	0.9691
1407	7.107	31.26	A₁	0.9691
1362	7.345	3.03	A₁	0.9691
1345	7.434	12.96	B₂	0.9691
1312	7.621	3.462	B₂	0.9691
1308	7.644	31.74	A₁	0.9691
1256	7.964	60.25	A₁	0.9691
1222	8.183	32.73	B₂	0.9691
1197	8.354	0.1888	A₁	0.9691
1184	8.446	48.88	B₂	0.9691
1105	9.049	0.4541	B₂	0.9691
1090	9.171	156.5	B₂	0.9691
1072	9.327	26.23	A₁	0.9794
1056	9.469	0.3073	A₁	0.9794
1028	9.724	5.277	A₁	0.9794
1025	9.753	58.32	B₂	0.9794
1002	9.984	0.4478	B₁	0.9794
994.6	10.05	0	A₂	0.9794
956.8	10.45	0.3033	B₁	0.9794
947.6	10.55	0	A₂	0.9794
916.4	10.91	0	A₂	0.9794
855.5	11.69	70.37	B₁	0.9794
840.6	11.9	21.15	B₂	0.9794
791.9	12.63	1.021	B₁	0.9794
774.8	12.91	0	A₂	0.9794
774.4	12.91	2.086	A₁	0.9794
756.6	13.22	40.73	B₁	0.9794
685.9	14.58	2.789	B₂	0.9794
665.5	15.03	0.0158	A₁	0.9794
614	16.29	0	A₂	0.9794
536.3	18.65	3.136	A₁	0.9794
534.5	18.71	0.9551	B₁	0.9794
506.6	19.74	0	A₂	0.9794
480.3	20.82	0.1446	B₂	0.9794
449.1	22.27	0.8355	B₁	0.9794
430.1	23.25	50.22	B₂	0.9794
411.8	24.28	0.0685	A₁	0.9794
355.4	28.13	0	A₂	0.9794
201	49.74	8.925	B₁	0.9794
195.8	51.07	0	A₂	0.9794
172.3	58.04	5.313	B₁	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