NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1703	5.872	22.5	A₁	0.9097
1703	5.874	239	B₂	0.9097
1675	5.971	21.4	B₂	0.9691
1657	6.036	80.3	A₁	0.9691
1602	6.243	372	B₂	0.9691
1574	6.353	10.4	B₂	0.9691
1543	6.48	19.2	A₁	0.9691
1433	6.979	0.222	A₁	0.9691
1427	7.01	39.4	B₂	0.9691
1417	7.057	0.0239	A₁	0.9691
1382	7.238	48.3	A₁	0.9691
1367	7.317	3.32	B₂	0.9691
1313	7.616	24.7	B₂	0.9691
1300	7.695	3.42	A₁	0.9691
1236	8.093	49.9	B₂	0.9691
1212	8.251	25.3	A₁	0.9691
1184	8.448	12.5	B₂	0.9691
1158	8.633	12.6	A₁	0.9691
1043	9.589	35.2	A₁	0.9794
973.5	10.27	0.642	B₂	0.9794
966.6	10.35	87.6	A₁	0.9794
847.2	11.8	188	B₂	0.9794
774	12.92	3.57	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	3.79	A₁	0.9794
597.4	16.74	0.152	B₁	0.9794
583.7	17.13	37	B₂	0.9794
581.1	17.21	42.9	A₁	0.9794
560.3	17.85	0	A₂	0.9794
532.1	18.79	1.51	B₂	0.9794
512.6	19.51	9.19	A₁	0.9794
497.2	20.11	0.131	B₁	0.9794
483.1	20.7	109	A₁	0.9794
482.3	20.74	0	A₂	0.9794
448.1	22.32	206	A₁	0.9794
447.1	22.37	11	B₂	0.9794
402.5	24.84	127	B₂	0.9794
397.8	25.14	6.82	B₁	0.9794
393	25.45	0	A₂	0.9794
341.4	29.29	7.31	B₂	0.9794
322.1	31.04	78.3	A₁	0.9794
319.6	31.29	79.3	B₂	0.9794
304.5	32.84	0.991	B₁	0.9794
296.9	33.68	0	A₂	0.9794
271.3	36.86	1.15	A₁	0.9794
267.5	37.38	1.09	B₁	0.9794
265.1	37.73	0	A₂	0.9794
198.6	50.36	80.9	B₂	0.9794
184.2	54.3	0.0016	B₁	0.9794
141.9	70.45	0	A₂	0.9794
138.6	72.17	30.6	A₁	0.9794
133	75.22	3.58	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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