NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3110	3.216	0.925	A₁	0.9595
3096	3.23	0.0114	A₁	0.9595
3096	3.23	2.91	B₂	0.9595
3087	3.24	0.262	B₂	0.9595
3084	3.243	0.1257	A₁	0.9595
3083	3.243	0.0733	A₁	0.9595
3081	3.245	0.129	B₂	0.9595
3081	3.246	0.5466	A₁	0.9595
3079	3.248	3.186	B₂	0.9595
1592	6.283	2.796	A₁	0.9523
1534	6.518	0.904	B₂	0.9523
1520	6.581	19.51	A₁	0.9523
1514	6.605	204	B₂	0.9523
1485	6.732	6.498	A₁	0.9523
1462	6.841	2.322	B₂	0.9523
1443	6.93	30.07	A₁	0.9523
1426	7.013	25.83	A₁	0.9523
1422	7.033	5.849	B₂	0.9523
1403	7.126	43	B₂	0.9523
1380	7.247	0.2238	A₁	0.9523
1355	7.382	5.106	B₂	0.9523
1330	7.52	111.6	B₂	0.9523
1324	7.555	4.017	A₁	0.9523
1268	7.886	23.15	B₂	0.9523
1247	8.018	77.9	A₁	0.9523
1237	8.085	17.78	A₁	0.9523
1226	8.159	0.1054	B₂	0.9523
1207	8.287	16.6	B₂	0.9523
1184	8.445	8.081	B₂	0.9523
1151	8.692	1.697	B₂	0.9523
1142	8.76	0.186	A₁	0.9523
1130	8.852	2.764	B₂	0.9523
1119	8.939	5.749	A₁	0.9523
1074	9.311	7.836	A₁	0.9523
1011	9.895	0.0004	B₁	0.9563
996	10.04	0	A₂	0.9563
990.6	10.09	50.39	A₁	0.9563
989.3	10.11	0.145	B₁	0.9563
976.3	10.24	24.84	B₂	0.9563
942.8	10.61	0	A₂	0.9563
925.9	10.8	0	A₂	0.9563
917.1	10.9	35.66	B₁	0.9563
846	11.82	60.14	B₁	0.9563
816.1	12.25	1.86	A₁	0.9563
811.4	12.32	0	A₂	0.9563
798.7	12.52	2.12	B₁	0.9563
795.1	12.58	6.085	A₁	0.9563
761.5	13.13	2.272	B₁	0.9563
739.1	13.53	1.864	B₂	0.9563
688.1	14.53	41.74	B₁	0.9563
666	15.02	1.804	A₁	0.9563
648.2	15.43	0	A₂	0.9563
583.3	17.14	0.015	A₁	0.9563
563.8	17.74	2.344	B₁	0.9563
550.4	18.17	2.849	B₂	0.9563
493.7	20.26	0.145	B₂	0.9563
493.6	20.26	2.539	A₁	0.9563
489.7	20.42	0	A₂	0.9563
475.1	21.05	5.969	B₁	0.9563
472.6	21.16	0.1782	B₁	0.9563
457.5	21.86	0.3609	B₂	0.9563
402.2	24.87	0.5362	A₁	0.9563
345.9	28.91	0.0115	B₂	0.9563
336	29.76	0	A₂	0.9563
252.2	39.65	2.954	B₁	0.9563
213.2	46.91	0	A₂	0.9563
196.3	50.95	10.2	B₁	0.9563
140.3	71.26	0	A₂	0.9563
100.5	99.48	0.0002	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=256 freq
# guess=check geom=check

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