NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.243	18.97	A₁	0.9595
3083	3.243	102.2	B₂	0.9595
3079	3.247	9.064	A₁	0.9595
3069	3.258	66.01	A₁	0.9595
3068	3.259	18.74	B₂	0.9595
3068	3.26	34.09	A₁	0.9595
3063	3.264	2.798	B₂	0.9595
3053	3.276	2.58	A₁	0.9595
3053	3.276	2.059	B₂	0.9595
3049	3.28	4.337	B₂	0.9595
3048	3.28	13.33	A₁	0.9595
3048	3.281	0.0661	B₂	0.9595
3045	3.284	12.83	A₁	0.9595
3044	3.285	3.062	B₂	0.9595
1609	6.214	0.5936	B₂	0.9523
1609	6.214	3.744	A₁	0.9523
1595	6.269	0.0214	A₁	0.9523
1586	6.304	0.9019	B₂	0.9523
1567	6.381	2.638	A₁	0.9523
1537	6.505	1.748	A₁	0.9523
1537	6.506	0.0078	B₂	0.9523
1489	6.715	31.62	B₂	0.9523
1471	6.797	1.242	A₁	0.9523
1467	6.815	0.1013	B₂	0.9523
1440	6.943	4.061	B₂	0.9523
1434	6.972	1.407	A₁	0.9523
1409	7.095	0.0369	A₁	0.9523
1408	7.102	0.2667	B₂	0.9523
1371	7.293	0.0114	A₁	0.9523
1367	7.314	0.8982	B₂	0.9523
1356	7.373	3.618	B₂	0.9523
1334	7.498	5.488	A₁	0.9523
1322	7.565	0.1555	A₁	0.9523
1320	7.574	1.114	B₂	0.9523
1289	7.759	3.018	A₁	0.9523
1272	7.86	3.441	B₂	0.9523
1265	7.907	4.089	A₁	0.9523
1256	7.963	0.0616	B₂	0.9523
1229	8.137	6.075	A₁	0.9523
1216	8.223	1.152	B₂	0.9523
1193	8.379	0.2176	A₁	0.9523
1180	8.478	8.419	B₂	0.9523
1173	8.522	1.429	A₁	0.9523
1167	8.567	0.1408	B₂	0.9523
1159	8.629	0.4224	A₁	0.9523
1143	8.748	3.971	A₁	0.9523
1130	8.848	0.0728	B₂	0.9523
1080	9.26	0.0007	A₁	0.9523
1009	9.914	2.73	B₂	0.9563
1008	9.917	1.064	A₁	0.9563
987	10.13	0	A₂	0.9563
987	10.13	0.0048	B₁	0.9563
976.4	10.24	0	A₂	0.9563
971.3	10.3	0.1182	B₂	0.9563
954.1	10.48	10.85	B₁	0.9563
953.1	10.49	0	A₂	0.9563
910.1	10.99	0.3521	A₁	0.9563
905.4	11.04	12.21	B₁	0.9563
898.5	11.13	0	A₂	0.9563
895.1	11.17	0.5979	B₂	0.9563
888.3	11.26	94.78	B₁	0.9563
875	11.43	0	A₂	0.9563
846.4	11.81	0.3092	B₁	0.9563
845	11.83	6.483	B₂	0.9563
844.9	11.84	0	A₂	0.9563
797.3	12.54	0.006	B₁	0.9563
788.5	12.68	0.0179	A₁	0.9563
768.4	13.01	0	A₂	0.9563
765.9	13.06	0.1176	B₂	0.9563
759.8	13.16	0.479	B₁	0.9563
749.2	13.35	0	A₂	0.9563
744.1	13.44	0	A₂	0.9563
740.5	13.5	83.61	B₁	0.9563
728.5	13.73	0.3912	A₁	0.9563
666	15.01	2.204	B₂	0.9563
656.8	15.23	3.611	B₁	0.9563
637	15.7	0.0432	A₁	0.9563
630.7	15.86	5.524	B₂	0.9563
621.4	16.09	1.384	A₁	0.9563
560.1	17.85	0	A₂	0.9563
554.7	18.03	5.786	B₂	0.9563
542.4	18.44	0	A₂	0.9563
532.8	18.77	0.0436	A₁	0.9563
523.1	19.12	0.6199	B₁	0.9563
474.4	21.08	21.11	B₁	0.9563
462.4	21.63	0.001	B₂	0.9563
462.2	21.64	0	A₂	0.9563
411.5	24.3	1.658	B₂	0.9563
406.3	24.62	1.18	B₁	0.9563
395.7	25.27	0	A₂	0.9563
391.2	25.56	0.6388	A₁	0.9563
308	32.47	0	A₂	0.9563
287.7	34.76	0.3943	B₁	0.9563
271.8	36.8	0.7659	A₁	0.9563
251.7	39.73	0.532	B₂	0.9563
218.9	45.69	0.1892	B₁	0.9563
211.8	47.22	0	A₂	0.9563
125.3	79.79	1.23	B₁	0.9563
111.4	89.74	0.0955	A₁	0.9563
107.1	93.37	0	A₂	0.9563
49.77	200.9	0	A₂	0.9563
47.06	212.5	0.3483	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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