NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3087	3.239	0.2241	A₁	0.9597
3087	3.24	40.31	B₂	0.9597
3079	3.248	21.65	A₁	0.9597
3078	3.249	15.57	B₂	0.9597
3066	3.261	21.07	A₁	0.9597
3066	3.261	1.044	B₂	0.9597
3057	3.271	4.43	A₁	0.9597
3056	3.272	0.06	B₂	0.9597
3050	3.279	3.451	A₁	0.9597
2118	4.722	46.08	A₁	0.9097
1635	6.117	3.824	A₁	0.9691
1624	6.156	7.488	B₂	0.9691
1577	6.341	0.194	B₂	0.9691
1559	6.413	5.001	A₁	0.9691
1529	6.539	8.821	B₂	0.9691
1489	6.718	1.177	A₁	0.9691
1452	6.888	5.313	A₁	0.9691
1449	6.9	7.683	B₂	0.9691
1405	7.115	0.3309	A₁	0.9691
1385	7.218	0.4991	B₂	0.9691
1379	7.253	2.361	B₂	0.9691
1330	7.517	2.19	A₁	0.9691
1325	7.55	0.1879	B₂	0.9691
1276	7.835	0.6852	A₁	0.9691
1263	7.917	12.82	A₁	0.9691
1230	8.129	1.129	B₂	0.9691
1181	8.467	1.385	B₂	0.9691
1171	8.543	0.752	A₁	0.9691
1156	8.65	4.102	A₁	0.9691
1149	8.706	3.545	B₂	0.9691
1103	9.066	0.316	B₂	0.9691
1031	9.699	0.7916	A₁	0.9794
1027	9.74	3.407	B₂	0.9794
1025	9.759	0.5368	A₁	0.9794
980.1	10.2	0.0385	B₁	0.9794
979.2	10.21	0	A₂	0.9794
950.4	10.52	4.366	B₁	0.9794
946.7	10.56	0	A₂	0.9794
923.3	10.83	0.0277	B₂	0.9794
902.1	11.09	16.48	B₁	0.9794
860.9	11.62	0	A₂	0.9794
858.1	11.65	0.1508	B₂	0.9794
854.6	11.7	13.6	B₁	0.9794
852.9	11.72	1.111	A₁	0.9794
786.1	12.72	12.07	B₁	0.9794
763.5	13.1	0	A₂	0.9794
743.5	13.45	61.86	B₁	0.9794
743.4	13.45	0	A₂	0.9794
684	14.62	0.5393	A₁	0.9794
642.1	15.57	1.739	A₁	0.9794
628	15.92	4.127	B₁	0.9794
626.4	15.96	4.93	B₂	0.9794
587.5	17.02	5.668	B₂	0.9794
557.4	17.94	0.9423	B₁	0.9794
495.6	20.18	0	A₂	0.9794
476.9	20.97	0	A₂	0.9794
471.2	21.22	0.1442	B₂	0.9794
459.5	21.76	0.0037	A₁	0.9794
452.4	22.1	13.53	B₁	0.9794
388.8	25.72	0.2754	B₂	0.9794
386.4	25.88	0.2113	A₁	0.9794
367.7	27.2	0.8475	B₁	0.9794
273	36.63	0.3852	B₁	0.9794
233.1	42.91	0	A₂	0.9794
226	44.24	3.055	A₁	0.9794
131.1	76.28	4.874	B₂	0.9794
117.5	85.14	0	A₂	0.9794
111.8	89.43	0.5441	B₁	0.9794
79.55	125.7	2.054	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