NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1703	5.872	22.53	A₁	0.9097
1703	5.874	239	B₂	0.9097
1675	5.971	21.37	B₂	0.9691
1657	6.036	80.26	A₁	0.9691
1602	6.243	372.3	B₂	0.9691
1574	6.353	10.44	B₂	0.9691
1543	6.48	19.21	A₁	0.9691
1433	6.979	0.2222	A₁	0.9691
1427	7.01	39.42	B₂	0.9691
1417	7.057	0.0239	A₁	0.9691
1382	7.238	48.32	A₁	0.9691
1367	7.317	3.322	B₂	0.9691
1313	7.616	24.74	B₂	0.9691
1300	7.695	3.423	A₁	0.9691
1236	8.093	49.93	B₂	0.9691
1212	8.251	25.29	A₁	0.9691
1184	8.448	12.46	B₂	0.9691
1158	8.633	12.58	A₁	0.9691
1043	9.589	35.23	A₁	0.9794
973.5	10.27	0.6419	B₂	0.9794
966.6	10.35	87.59	A₁	0.9794
847.2	11.8	187.8	B₂	0.9794
774	12.92	3.567	A₁	0.9794
761.2	13.14	0.0273	B₁	0.9794
704.2	14.2	6	B₂	0.9794
674.4	14.83	0	A₂	0.9794
626.2	15.97	0.0003	B₁	0.9794
616.8	16.21	3.786	A₁	0.9794
597.4	16.74	0.152	B₁	0.9794
583.7	17.13	36.98	B₂	0.9794
581.1	17.21	42.91	A₁	0.9794
560.3	17.85	0	A₂	0.9794
532.1	18.79	1.513	B₂	0.9794
512.6	19.51	9.194	A₁	0.9794
497.2	20.11	0.1311	B₁	0.9794
483.1	20.7	108.5	A₁	0.9794
482.3	20.74	0	A₂	0.9794
448.1	22.32	205.6	A₁	0.9794
447.1	22.37	11.02	B₂	0.9794
402.5	24.84	126.5	B₂	0.9794
397.8	25.14	6.815	B₁	0.9794
393	25.45	0	A₂	0.9794
341.4	29.29	7.309	B₂	0.9794
322.1	31.04	78.27	A₁	0.9794
319.6	31.29	79.28	B₂	0.9794
304.5	32.84	0.991	B₁	0.9794
296.9	33.68	0	A₂	0.9794
271.3	36.86	1.152	A₁	0.9794
267.5	37.38	1.095	B₁	0.9794
265.1	37.73	0	A₂	0.9794
198.6	50.36	80.89	B₂	0.9794
184.2	54.3	0.0016	B₁	0.9794
141.9	70.45	0	A₂	0.9794
138.6	72.17	30.65	A₁	0.9794
133	75.22	3.581	B₁	0.9794
107.4	93.09	0	A₂	0.9794
48.74	205.2	0.001	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