NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3084	3.243	19	A₁	0.9595
3083	3.243	102	B₂	0.9595
3079	3.247	9.06	A₁	0.9595
3069	3.258	66	A₁	0.9595
3068	3.259	18.7	B₂	0.9595
3068	3.26	34.1	A₁	0.9595
3063	3.264	2.8	B₂	0.9595
3053	3.276	2.58	A₁	0.9595
3053	3.276	2.06	B₂	0.9595
3049	3.28	4.34	B₂	0.9595
3048	3.28	13.3	A₁	0.9595
3048	3.281	0.0661	B₂	0.9595
3045	3.284	12.8	A₁	0.9595
3044	3.285	3.06	B₂	0.9595
1609	6.214	0.594	B₂	0.9523
1609	6.214	3.74	A₁	0.9523
1595	6.269	0.0214	A₁	0.9523
1586	6.304	0.902	B₂	0.9523
1567	6.381	2.64	A₁	0.9523
1537	6.505	1.75	A₁	0.9523
1537	6.506	0.0078	B₂	0.9523
1489	6.715	31.6	B₂	0.9523
1471	6.797	1.24	A₁	0.9523
1467	6.815	0.101	B₂	0.9523
1440	6.943	4.06	B₂	0.9523
1434	6.972	1.41	A₁	0.9523
1409	7.095	0.0369	A₁	0.9523
1408	7.102	0.267	B₂	0.9523
1371	7.293	0.0114	A₁	0.9523
1367	7.314	0.898	B₂	0.9523
1356	7.373	3.62	B₂	0.9523
1334	7.498	5.49	A₁	0.9523
1322	7.565	0.155	A₁	0.9523
1320	7.574	1.11	B₂	0.9523
1289	7.759	3.02	A₁	0.9523
1272	7.86	3.44	B₂	0.9523
1265	7.907	4.09	A₁	0.9523
1256	7.963	0.0616	B₂	0.9523
1229	8.137	6.08	A₁	0.9523
1216	8.223	1.15	B₂	0.9523
1193	8.379	0.218	A₁	0.9523
1180	8.478	8.42	B₂	0.9523
1173	8.522	1.43	A₁	0.9523
1167	8.567	0.141	B₂	0.9523
1159	8.629	0.422	A₁	0.9523
1143	8.748	3.97	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	1.06	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	0.118	B₂	0.9563
954.1	10.48	10.8	B₁	0.9563
953.1	10.49	0	A₂	0.9563
910.1	10.99	0.352	A₁	0.9563
905.4	11.04	12.2	B₁	0.9563
898.5	11.13	0	A₂	0.9563
895.1	11.17	0.598	B₂	0.9563
888.3	11.26	94.8	B₁	0.9563
875	11.43	0	A₂	0.9563
846.4	11.81	0.309	B₁	0.9563
845	11.83	6.48	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	0.118	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	83.6	B₁	0.9563
728.5	13.73	0.391	A₁	0.9563
666	15.01	2.2	B₂	0.9563
656.8	15.23	3.61	B₁	0.9563
637	15.7	0.0432	A₁	0.9563
630.7	15.86	5.52	B₂	0.9563
621.4	16.09	1.38	A₁	0.9563
560.1	17.85	0	A₂	0.9563
554.7	18.03	5.79	B₂	0.9563
542.4	18.44	0	A₂	0.9563
532.8	18.77	0.0436	A₁	0.9563
523.1	19.12	0.62	B₁	0.9563
474.4	21.08	21.1	B₁	0.9563
462.4	21.63	0.001	B₂	0.9563
462.2	21.64	0	A₂	0.9563
411.5	24.3	1.66	B₂	0.9563
406.3	24.62	1.18	B₁	0.9563
395.7	25.27	0	A₂	0.9563
391.2	25.56	0.639	A₁	0.9563
308	32.47	0	A₂	0.9563
287.7	34.76	0.394	B₁	0.9563
271.8	36.8	0.766	A₁	0.9563
251.7	39.73	0.532	B₂	0.9563
218.9	45.69	0.189	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	0.348	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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