NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3091	3.235	0.003	A₁	0.9595
3091	3.235	62.28	B₂	0.9595
3080	3.247	31.13	A₁	0.9595
3080	3.247	8.822	B₂	0.9595
3067	3.26	17.66	A₁	0.9595
3067	3.26	1.159	B₂	0.9595
3057	3.271	5.689	A₁	0.9595
3056	3.272	0.054	B₂	0.9595
3051	3.278	3.459	A₁	0.9595
2092	4.779	48.96	A₁	0.9097
1609	6.213	4.804	A₁	0.9523
1599	6.254	6.744	B₂	0.9523
1556	6.427	0.1453	B₂	0.9523
1532	6.527	5.325	A₁	0.9523
1504	6.648	8.898	B₂	0.9523
1475	6.782	0.8096	A₁	0.9523
1445	6.922	6.293	A₁	0.9523
1442	6.935	9.117	B₂	0.9523
1389	7.199	0.5625	B₂	0.9523
1384	7.224	0.2797	A₁	0.9523
1364	7.329	3.679	B₂	0.9523
1320	7.577	1.806	A₁	0.9523
1311	7.626	0.1916	B₂	0.9523
1285	7.779	3.187	A₁	0.9523
1259	7.943	10.88	A₁	0.9523
1232	8.117	0.9695	B₂	0.9523
1183	8.451	1.968	B₂	0.9523
1181	8.47	0.2027	A₁	0.9523
1161	8.613	4.394	A₁	0.9523
1161	8.617	4.699	B₂	0.9523
1098	9.108	0.5332	B₂	0.9523
1023	9.779	0.8282	A₁	0.9563
1012	9.885	2.881	B₂	0.9563
1009	9.907	0.6986	A₁	0.9563
997	10.03	0.0371	B₁	0.9563
996.2	10.04	0	A₂	0.9563
966	10.35	5.503	B₁	0.9563
961.9	10.4	0	A₂	0.9563
930.2	10.75	0.0003	B₂	0.9563
909.5	11	18.45	B₁	0.9563
861.2	11.61	0	A₂	0.9563
857.8	11.66	18.27	B₁	0.9563
853.7	11.71	0.8025	A₁	0.9563
848.3	11.79	0.1293	B₂	0.9563
794.1	12.59	13.08	B₁	0.9563
761.5	13.13	0	A₂	0.9563
742.4	13.47	0	A₂	0.9563
741.3	13.49	73.39	B₁	0.9563
682.5	14.65	0.4039	A₁	0.9563
646.7	15.46	1.47	A₁	0.9563
640.8	15.61	10.04	B₁	0.9563
630	15.87	6.17	B₂	0.9563
592.8	16.87	4.062	B₂	0.9563
560.9	17.83	2.289	B₁	0.9563
495.6	20.18	0	A₂	0.9563
473.7	21.11	0	A₂	0.9563
468.4	21.35	0.0376	B₂	0.9563
458.7	21.8	0.0001	A₁	0.9563
445.1	22.47	13.79	B₁	0.9563
390.2	25.63	0.1858	B₂	0.9563
385.6	25.93	0.1692	A₁	0.9563
363.3	27.53	0.889	B₁	0.9563
269.9	37.05	0.2736	B₁	0.9563
231.1	43.28	0	A₂	0.9563
227.1	44.03	3.026	A₁	0.9563
128.5	77.82	4.617	B₂	0.9563
116.8	85.61	0	A₂	0.9563
109.6	91.22	0.3957	B₁	0.9563
78.28	127.8	2.174	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) 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