NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3078	3.249	32.35	A₁	0.9597
3075	3.252	32.32	A₁	0.9597
3074	3.253	56.89	B₂	0.9597
3066	3.261	26.52	B₂	0.9597
3061	3.267	25.47	A₁	0.9597
3060	3.268	1.772	B₂	0.9597
3056	3.272	3.334	A₁	0.9597
3051	3.277	0.7951	A₁	0.9597
3051	3.277	0.0064	B₂	0.9597
3050	3.279	2.76	B₂	0.9597
1623	6.162	0.066	B₂	0.9691
1611	6.206	1.059	B₂	0.9691
1607	6.223	0.0024	A₁	0.9691
1604	6.233	1.57	A₁	0.9691
1582	6.321	0.0026	A₁	0.9691
1492	6.703	6.231	B₂	0.9691
1474	6.782	0.5472	B₂	0.9691
1456	6.868	57.42	A₁	0.9691
1441	6.939	12.37	B₂	0.9691
1424	7.021	18.21	A₁	0.9691
1414	7.074	0.7077	A₁	0.9691
1373	7.286	0.1667	A₁	0.9691
1369	7.307	0.4594	B₂	0.9691
1315	7.603	0.1656	A₁	0.9691
1287	7.771	0.3972	B₂	0.9691
1264	7.913	0.4074	A₁	0.9691
1222	8.184	1.693	B₂	0.9691
1207	8.283	1.06	B₂	0.9691
1181	8.47	3.051	A₁	0.9691
1158	8.633	0.5967	B₂	0.9691
1156	8.652	0.3067	A₁	0.9691
1134	8.815	7.341	B₂	0.9691
1095	9.135	2.894	A₁	0.9691
1077	9.282	0.2393	B₂	0.9691
1048	9.539	3.949	A₁	0.9794
1031	9.698	1.976	A₁	0.9794
1025	9.758	0.5124	B₂	0.9794
966.5	10.35	0.2622	B₂	0.9794
957.6	10.44	0	A₂	0.9794
956.9	10.45	1.097	B₁	0.9794
946.1	10.57	0	A₂	0.9794
917.8	10.9	1.006	B₁	0.9794
902.4	11.08	0.0083	B₁	0.9794
895.5	11.17	0	A₂	0.9794
892.7	11.2	0.4377	A₁	0.9794
868.8	11.51	0	A₂	0.9794
830.9	12.04	18.11	B₁	0.9794
800.1	12.5	0.7651	A₁	0.9794
786.9	12.71	0	A₂	0.9794
778.2	12.85	78.26	B₁	0.9794
762.3	13.12	1.456	B₂	0.9794
746.8	13.39	22.14	B₁	0.9794
740.9	13.5	0	A₂	0.9794
671.7	14.89	1.409	A₁	0.9794
641.4	15.59	0	A₂	0.9794
624.8	16	9.457	B₁	0.9794
613	16.31	0.0173	B₂	0.9794
563	17.76	0	A₂	0.9794
559.1	17.88	2.84	A₁	0.9794
557.8	17.93	0.2136	B₂	0.9794
483.3	20.69	1.664	A₁	0.9794
468	21.37	0.6369	B₂	0.9794
462.2	21.63	0.015	B₁	0.9794
434.4	23.02	0.4424	B₁	0.9794
434.4	23.02	0	A₂	0.9794
349.6	28.6	0.1334	A₁	0.9794
297.5	33.62	0.3037	B₁	0.9794
253.7	39.41	0	A₂	0.9794
202.6	49.35	0.0904	B₂	0.9794
168.4	59.38	1.87	B₁	0.9794
121.9	82	0	A₂	0.9794
103.6	96.53	1.595	B₁	0.9794

Vibrations

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