NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3102	3.224	2.45	A'	0.9595
3102	3.224	46.6	A'	0.9595
3084	3.243	38	A'	0.9595
3083	3.243	104	A'	0.9595
3079	3.248	7.84	A'	0.9595
3076	3.251	10.3	A'	0.9595
3076	3.251	5.31	A'	0.9595
3069	3.259	62.9	A'	0.9595
3068	3.259	12.9	A'	0.9595
3068	3.259	34.1	A'	0.9595
3063	3.264	7.18	A'	0.9595
3055	3.274	16.4	A'	0.9595
3053	3.275	8.32	A'	0.9595
3053	3.275	5.45	A'	0.9595
3053	3.276	0.865	A'	0.9595
3049	3.28	9.32	A'	0.9595
3048	3.28	6	A'	0.9595
3048	3.281	0.576	A'	0.9595
3045	3.284	6.53	A'	0.9595
3045	3.284	7.88	A'	0.9595
1609	6.216	1.88	A'	0.9523
1608	6.219	3.43	A'	0.9523
1602	6.243	0.924	A'	0.9523
1596	6.268	2.93	A'	0.9523
1590	6.291	0.241	A'	0.9523
1581	6.325	5.7	A'	0.9523
1570	6.369	2.38	A'	0.9523
1567	6.381	3.31	A'	0.9523
1537	6.507	0.963	A'	0.9523
1532	6.526	1.74	A'	0.9523
1519	6.585	0.957	A'	0.9523
1493	6.7	44.2	A'	0.9523
1474	6.783	1.08	A'	0.9523
1471	6.799	2.04	A'	0.9523
1463	6.834	0.452	A'	0.9523
1454	6.878	1.37	A'	0.9523
1439	6.947	8.36	A'	0.9523
1424	7.023	0.13	A'	0.9523
1422	7.03	0.386	A'	0.9523
1416	7.061	2.66	A'	0.9523
1408	7.104	6.09	A'	0.9523
1380	7.248	0.121	A'	0.9523
1372	7.291	0.328	A'	0.9523
1368	7.31	0.0419	A'	0.9523
1358	7.361	3.32	A'	0.9523
1349	7.414	0.0803	A'	0.9523
1341	7.455	9.45	A'	0.9523
1333	7.503	5.85	A'	0.9523
1324	7.551	1.31	A'	0.9523
1321	7.572	1.63	A'	0.9523
1304	7.669	0.157	A'	0.9523
1289	7.758	1.14	A'	0.9523
1283	7.797	1.88	A'	0.9523
1274	7.849	3.02	A'	0.9523
1267	7.89	5.6	A'	0.9523
1261	7.928	3.43	A'	0.9523
1256	7.96	1.54	A'	0.9523
1240	8.064	5.11	A'	0.9523
1220	8.196	7.61	A'	0.9523
1212	8.249	1.11	A'	0.9523
1208	8.278	6.57	A'	0.9523
1193	8.384	0.957	A'	0.9523
1191	8.399	3.43	A'	0.9523
1175	8.511	4.88	A'	0.9523
1171	8.542	0.544	A'	0.9523
1165	8.583	5.26	A'	0.9523
1161	8.612	0.344	A'	0.9523
1158	8.639	4.03	A'	0.9523
1140	8.768	2.9	A'	0.9523
1129	8.859	1.51	A'	0.9523
1102	9.074	0.0435	A'	0.9523
1064	9.397	0.439	A'	0.9523
1011	9.89	0.491	A'	0.9563
1008	9.923	1.68	A'	0.9563
1004	9.957	1.82	A'	0.9563
987.6	10.13	0.005	A"	0.9563
987.3	10.13	0.0042	A"	0.9563
975.5	10.25	0.0764	A"	0.9563
963.5	10.38	0.424	A"	0.9563
957.5	10.44	0.217	A"	0.9563
954.6	10.48	6.04	A"	0.9563
953.8	10.48	3.56	A"	0.9563
951.9	10.51	1.36	A'	0.9563
923	10.83	0.718	A'	0.9563
903.2	11.07	10.8	A"	0.9563
900.4	11.11	1.86	A"	0.9563
898.7	11.13	2.05	A'	0.9563
888.8	11.25	92.7	A"	0.9563
886.3	11.28	30.6	A"	0.9563
878.3	11.39	29.4	A"	0.9563
877	11.4	1.04	A'	0.9563
872.4	11.46	1.42	A"	0.9563
848.4	11.79	0.0159	A'	0.9563
845.6	11.83	0.124	A"	0.9563
843.1	11.86	0.152	A"	0.9563
841.1	11.89	16.1	A'	0.9563
811	12.33	0.764	A"	0.9563
805.7	12.41	14.5	A"	0.9563
792	12.63	2.52	A"	0.9563
781.3	12.8	2.88	A'	0.9563
774.9	12.9	0.0103	A'	0.9563
772.9	12.94	0.273	A"	0.9563
761.5	13.13	3.07	A"	0.9563
754.9	13.25	0.0094	A"	0.9563
754.7	13.25	0.0351	A"	0.9563
742.2	13.47	74	A"	0.9563
741.6	13.48	2.99	A"	0.9563
736.9	13.57	0.326	A'	0.9563
723.4	13.82	1.68	A'	0.9563
711.7	14.05	10.6	A"	0.9563
706.3	14.16	10.9	A'	0.9563
683.2	14.64	9.96	A'	0.9563
661.1	15.13	2.37	A'	0.9563
659.7	15.16	5.63	A"	0.9563
632.4	15.81	5.22	A'	0.9563
629.7	15.88	3.07	A'	0.9563
606.8	16.48	1.27	A"	0.9563
595.7	16.79	6.78	A'	0.9563
585	17.09	1.13	A"	0.9563
562.6	17.78	0.254	A'	0.9563
551.1	18.14	2.94	A'	0.9563
544.7	18.36	0.12	A"	0.9563
537.7	18.6	0.222	A"	0.9563
529.5	18.89	2.22	A'	0.9563
525.4	19.03	0.682	A"	0.9563
499.8	20.01	3.48	A'	0.9563
484.8	20.63	3.31	A'	0.9563
484	20.66	2.03	A"	0.9563
467.6	21.39	10.9	A"	0.9563
466.5	21.44	9.01	A"	0.9563
437.7	22.85	2.65	A'	0.9563
423.7	23.6	3.57	A"	0.9563
415.6	24.06	1.21	A'	0.9563
402.8	24.82	0.972	A'	0.9563
400.6	24.96	0.0892	A"	0.9563
386.8	25.85	0.444	A"	0.9563
351	28.49	0.137	A'	0.9563
350.3	28.55	0.433	A"	0.9563
309.5	32.31	3.82	A'	0.9563
304	32.89	0.182	A"	0.9563
283	35.34	0.0808	A"	0.9563
254.8	39.25	0.645	A"	0.9563
241.8	41.36	0.59	A'	0.9563
228.5	43.76	0.0855	A"	0.9563
211.8	47.21	0.124	A"	0.9563
164.7	60.7	0.0159	A'	0.9563
163.3	61.22	1	A"	0.9563
142.9	69.97	1.17	A"	0.9563
131.7	75.95	0.0623	A'	0.9563
106.4	93.97	0.0006	A"	0.9563
93.19	107.3	0.625	A"	0.9563
66.26	150.9	0.0068	A"	0.9563
59.37	168.4	0.0798	A'	0.9563
52.29	191.2	0.0082	A"	0.9563
25.23	396.3	0.002	A"	0.9563
18.32	545.7	0.0817	A"	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