NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3078	3.249	0.8166	A₁	0.9595
3077	3.25	96.11	B₂	0.9595
3068	3.26	52.52	A₁	0.9595
3062	3.265	3.679	B₂	0.9595
3062	3.265	34.87	A₁	0.9595
3051	3.278	0.3495	A₁	0.9595
3050	3.278	0.1042	B₂	0.9595
3047	3.281	1.96	B₂	0.9595
2952	3.388	12.6	B₁	0.9595
2920	3.425	15.8	A₁	0.9595
1609	6.217	1.774	A₁	0.9523
1593	6.277	0.1305	B₂	0.9523
1575	6.35	1.397	A₁	0.9523
1569	6.373	5.422	B₂	0.9523
1484	6.739	1.261	A₁	0.9523
1476	6.775	1.084	B₂	0.9523
1443	6.93	0.111	A₁	0.9523
1439	6.949	5.269	A₁	0.9523
1427	7.007	8.478	A₁	0.9523
1415	7.066	9.199	B₂	0.9523
1401	7.138	3.621	B₂	0.9523
1345	7.434	0.5555	A₁	0.9523
1338	7.473	0.1478	B₂	0.9523
1301	7.684	4.795	A₁	0.9523
1254	7.975	0.0218	B₂	0.9523
1219	8.203	0.0509	B₂	0.9523
1205	8.298	6.13	A₁	0.9523
1200	8.337	0.4161	A₁	0.9523
1188	8.415	0.1959	B₂	0.9523
1169	8.555	0.3309	B₂	0.9523
1160	8.622	0.0385	A₁	0.9523
1142	8.756	0.2754	A₁	0.9523
1133	8.827	0	A₂	0.9523
1055	9.483	4.641	B₂	0.9563
1021	9.79	0.011	A₁	0.9563
1006	9.943	1.032	B₂	0.9563
994.1	10.06	0.3245	B₂	0.9563
973.9	10.27	0	A₂	0.9563
972.3	10.29	3.847	B₁	0.9563
963.8	10.38	0.0402	A₁	0.9563
961.9	10.4	0	A₂	0.9563
946.5	10.56	1.539	B₁	0.9563
896.4	11.16	0	A₂	0.9563
887.1	11.27	8.866	B₁	0.9563
821.5	12.17	65.47	B₁	0.9563
813.1	12.3	0	A₂	0.9563
812.7	12.3	0.4267	A₁	0.9563
771.2	12.97	0	A₂	0.9563
766.3	13.05	6.706	B₂	0.9563
749.9	13.34	35.45	B₁	0.9563
702.3	14.24	13.65	B₁	0.9563
691	14.47	0.0182	B₂	0.9563
647.9	15.44	1.125	A₁	0.9563
613.8	16.29	0	A₂	0.9563
585.9	17.07	1.409	A₁	0.9563
564	17.73	0	A₂	0.9563
542.3	18.44	0.1424	B₂	0.9563
518.8	19.27	0.1685	B₂	0.9563
497.1	20.12	1.386	B₁	0.9563
483.5	20.68	0.8547	B₂	0.9563
467.9	21.37	0.9831	B₁	0.9563
434.9	22.99	0.0124	A₁	0.9563
423.6	23.61	0	A₂	0.9563
332.2	30.1	1.414	A₁	0.9563
280.5	35.65	0	A₂	0.9563
255.7	39.12	1.581	B₁	0.9563
198.3	50.43	7.481	B₁	0.9563
182.6	54.77	0	A₂	0.9563
92.9	107.6	1.046	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq=hpmodes geom=check guess=check
# gfprint

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