NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1942	5.15	0.0086	A₁	0.9097
1911	5.234	0.0107	A₁	0.9097
1734	5.767	4.403	B₂	0.9691
1733	5.77	9.521	A₁	0.9691
1604	6.235	52.46	B₂	0.9691
1566	6.387	5.773	A₁	0.9691
1525	6.556	50.17	B₂	0.9691
1520	6.58	4.041	A₁	0.9691
1465	6.826	8.106	B₂	0.9691
1410	7.092	0.7001	B₂	0.9691
1396	7.161	0.933	A₁	0.9691
1366	7.323	61.48	A₁	0.9691
1350	7.406	0.0635	B₂	0.9691
1326	7.544	9.175	A₁	0.9691
1287	7.769	5.853	B₂	0.9691
1241	8.061	20.47	A₁	0.9691
1233	8.11	9.838	B₂	0.9691
1210	8.266	13.27	A₁	0.9691
1171	8.539	0.0199	B₂	0.9691
1148	8.711	0.4719	A₁	0.9691
1077	9.281	0.2417	A₁	0.9794
1048	9.54	37.28	B₂	0.9794
1027	9.733	19.88	B₂	0.9794
1000	9.996	7.923	A₁	0.9794
960.8	10.41	2.873	B₂	0.9794
945.2	10.58	31.37	A₁	0.9794
845.2	11.83	2.131	A₁	0.9794
777.1	12.87	0.9676	B₂	0.9794
726.5	13.76	0	A₂	0.9794
712.9	14.03	2.18	B₁	0.9794
668	14.97	0	A₂	0.9794
656.1	15.24	0.8496	B₂	0.9794
624.8	16	0.7304	B₁	0.9794
616.3	16.23	13.98	A₁	0.9794
607.5	16.46	0.134	B₂	0.9794
589.3	16.97	0.766	B₁	0.9794
586.1	17.06	9.512	A₁	0.9794
581.3	17.2	0.3421	A₁	0.9794
554.5	18.04	0	A₂	0.9794
520	19.23	3.32	A₁	0.9794
516.4	19.37	48.94	B₂	0.9794
482.7	20.72	96	B₂	0.9794
472.1	21.18	0	A₂	0.9794
464.1	21.55	0.1278	B₁	0.9794
427	23.42	15.79	B₂	0.9794
412.9	24.22	0	A₂	0.9794
403.2	24.8	0.0337	A₁	0.9794
399.4	25.03	59.74	B₂	0.9794
381.7	26.2	0	A₂	0.9794
361	27.7	0.0457	B₂	0.9794
341.1	29.31	0.0706	B₁	0.9794
329.5	30.35	0	A₂	0.9794
289.5	34.54	0.0128	A₁	0.9794
269.8	37.07	5.015	B₂	0.9794
260.7	38.35	0.4822	B₁	0.9794
254.6	39.28	119.5	A₁	0.9794
247.5	40.4	45.68	B₂	0.9794
242.4	41.26	0	A₂	0.9794
209.3	47.77	0.0547	B₁	0.9794
207.3	48.24	0	A₂	0.9794
204.2	48.97	0.122	B₁	0.9794
150	66.66	0.0483	A₁	0.9794
132.5	75.45	0.0958	B₁	0.9794
121.7	82.17	0	A₂	0.9794
84.32	118.6	0	A₂	0.9794
45.09	221.8	0.0808	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