NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.221	2.986	A₁	0.9597
3105	3.221	15.13	B₂	0.9597
3099	3.227	10.2	A₁	0.9597
3097	3.229	3.839	B₂	0.9597
3089	3.237	1.676	A₁	0.9597
3089	3.237	6.516	B₂	0.9597
3086	3.24	1.298	A₁	0.9597
3086	3.241	1.636	B₂	0.9597
3085	3.242	2.335	A₁	0.9597
3084	3.242	0.0042	B₂	0.9597
2853	3.505	21.39	B₁	0.9597
2842	3.518	108.9	A₁	0.9597
1601	6.247	0.7407	A₁	0.9691
1568	6.376	337.4	B₂	0.9691
1558	6.417	175.5	B₂	0.9691
1553	6.437	0.1584	A₁	0.9691
1532	6.528	19.17	A₁	0.9691
1483	6.745	269.7	B₂	0.9691
1470	6.804	1.39	A₁	0.9691
1458	6.86	112.5	B₂	0.9691
1445	6.921	46.74	A₁	0.9691
1436	6.966	233.6	B₂	0.9691
1431	6.989	10.62	A₁	0.9691
1399	7.15	28.06	A₁	0.9691
1396	7.161	90.16	B₂	0.9691
1384	7.228	63.81	B₂	0.9691
1359	7.357	79.92	B₂	0.9691
1356	7.372	3.605	A₁	0.9691
1299	7.696	56.76	A₁	0.9691
1287	7.767	3.496	B₂	0.9691
1281	7.807	16.62	A₁	0.9691
1245	8.031	14.03	B₂	0.9691
1234	8.106	61.8	A₁	0.9691
1230	8.13	124.8	A₁	0.9691
1226	8.159	123.2	B₂	0.9691
1185	8.441	47.6	B₂	0.9691
1180	8.475	10.61	A₁	0.9691
1145	8.737	0.0142	B₂	0.9691
1144	8.742	3.901	A₁	0.9691
1131	8.845	0	A₂	0.9691
1102	9.073	382.8	B₂	0.9691
1088	9.194	9.364	A₁	0.9794
1070	9.344	14.85	B₂	0.9794
1048	9.54	1.29	A₁	0.9794
1025	9.754	12.67	B₂	0.9794
1016	9.84	0.4504	B₁	0.9794
1014	9.86	0	A₂	0.9794
1002	9.977	0.5709	B₁	0.9794
992.6	10.07	0	A₂	0.9794
955	10.47	3.024	B₁	0.9794
942.9	10.61	0	A₂	0.9794
930.2	10.75	23.33	A₁	0.9794
925.5	10.81	6.125	B₂	0.9794
890.4	11.23	94.12	B₁	0.9794
856.8	11.67	0.8522	B₁	0.9794
824.3	12.13	0	A₂	0.9794
788.5	12.68	0	A₂	0.9794
786.9	12.71	2.412	A₁	0.9794
779.3	12.83	27.28	B₁	0.9794
766.6	13.04	5.895	B₂	0.9794
753.5	13.27	15.14	B₁	0.9794
738.2	13.55	3.868	B₂	0.9794
719.3	13.9	0	A₂	0.9794
685.7	14.58	0.007	A₁	0.9794
628.7	15.91	16.25	B₁	0.9794
626.3	15.97	8.671	A₁	0.9794
565.7	17.68	0	A₂	0.9794
551.6	18.13	7.474	B₂	0.9794
542.6	18.43	0.446	B₁	0.9794
541.5	18.47	2.417	A₁	0.9794
494.5	20.22	0.0245	A₁	0.9794
481.1	20.78	1.224	B₁	0.9794
472.8	21.15	8.861	B₂	0.9794
446	22.42	0	A₂	0.9794
430	23.26	3.081	B₂	0.9794
408.4	24.49	0	A₂	0.9794
392.7	25.46	2.007	B₁	0.9794
384	26.04	1.355	A₁	0.9794
339	29.5	24.03	B₂	0.9794
297.2	33.65	1.247	A₁	0.9794
277	36.1	0.1797	B₁	0.9794
249.2	40.13	0	A₂	0.9794
194.4	51.44	0	A₂	0.9794
190.1	52.61	23.32	B₁	0.9794
165.1	60.56	3.182	B₁	0.9794
82.1	121.8	0	A₂	0.9794
80.05	124.9	0.0838	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