NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3076	3.251	4.296	A₁	0.9597
3076	3.251	64.22	B₁	0.9597
3062	3.266	61.39	B₂	0.9597
3062	3.266	0	A₂	0.9597
3048	3.281	0.4748	A₁	0.9597
3047	3.282	2.41	B₁	0.9597
3044	3.286	25.22	B₂	0.9597
3043	3.286	0	A₂	0.9597
2955	3.384	2.807	A₁	0.9597
2954	3.385	33.09	B₂	0.9597
2865	3.491	11.35	B₂	0.9597
2861	3.495	40.56	A₁	0.9597
1618	6.181	0.0558	B₂	0.9691
1611	6.208	0	A₂	0.9691
1597	6.263	0.0451	A₁	0.9691
1584	6.312	4.26	B₁	0.9691
1498	6.675	1.331	A₁	0.9691
1485	6.736	44.19	B₁	0.9691
1461	6.844	0	A₂	0.9691
1455	6.873	2.266	A₁	0.9691
1455	6.874	13.28	B₂	0.9691
1450	6.894	0.1854	B₂	0.9691
1341	7.458	4.302	B₁	0.9691
1340	7.465	0	A₂	0.9691
1314	7.608	0	A₁	0.9691
1280	7.813	3.029	B₂	0.9691
1270	7.872	0.0517	B₁	0.9691
1240	8.066	0	A₂	0.9691
1209	8.275	20.2	B₁	0.9691
1205	8.302	0.0031	A₁	0.9691
1175	8.51	0	A₂	0.9691
1171	8.543	0	A₂	0.9691
1164	8.592	1.731	B₂	0.9691
1161	8.612	3.49	B₁	0.9691
1157	8.64	0.0001	A₁	0.9691
1157	8.643	0.3173	B₁	0.9691
1114	8.977	2.792	B₂	0.9691
1088	9.192	0	A₂	0.9794
1049	9.535	3.515	B₁	0.9794
1048	9.543	0.7569	A₁	0.9794
969.2	10.32	0.9199	B₂	0.9794
961.4	10.4	0	A₂	0.9794
960.9	10.41	0.0911	B₂	0.9794
950.7	10.52	6.144	A₁	0.9794
922.8	10.84	0.1641	B₁	0.9794
898	11.14	1.234	A₁	0.9794
882.3	11.33	0.0004	B₂	0.9794
865.4	11.55	0	A₂	0.9794
855.8	11.68	0	A₂	0.9794
844.9	11.84	0.0009	B₂	0.9794
776.3	12.88	0.0715	B₁	0.9794
758.6	13.18	35.09	A₁	0.9794
749.1	13.35	7.753	B₁	0.9794
729	13.72	30.7	A₁	0.9794
721.6	13.86	0	A₂	0.9794
716	13.97	0.2562	B₂	0.9794
632.4	15.81	0.6468	B₂	0.9794
608.2	16.44	3.482	B₁	0.9794
608.2	16.44	8.83	A₁	0.9794
521.3	19.18	0	A₂	0.9794
512.1	19.53	0	A₂	0.9794
490.2	20.4	0.4926	B₂	0.9794
438.8	22.79	3.049	A₁	0.9794
436.1	22.93	0.2805	B₁	0.9794
372.2	26.86	0	A₂	0.9794
352.4	28.38	0.1278	A₁	0.9794
291.7	34.28	0.4444	B₂	0.9794
257.1	38.9	4.563	A₁	0.9794
223.4	44.77	0.6739	B₁	0.9794
172	58.15	0.1558	B₂	0.9794
121.2	82.49	0	A₂	0.9794
50.54	197.9	0.0222	A₁	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