NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3098	3.228	6.501	A	0.9597
3068	3.26	43.05	A	0.9597
3067	3.26	189.7	A	0.9597
3067	3.26	78.16	A	0.9597
3067	3.261	1.906	A	0.9597
3067	3.261	15.32	A	0.9597
3052	3.277	3.727	A	0.9597
3051	3.277	2.815	A	0.9597
3051	3.278	22.86	A	0.9597
3050	3.278	39.42	A	0.9597
3050	3.279	2.496	A	0.9597
3049	3.28	11.94	A	0.9597
3048	3.281	17.69	A	0.9597
3047	3.282	19.22	A	0.9597
3047	3.282	1.094	A	0.9597
3047	3.282	0.3394	A	0.9597
3045	3.284	28.99	A	0.9597
3044	3.285	9.26	A	0.9597
3007	3.326	37.03	A	0.9597
2991	3.343	13.34	A	0.9597
2951	3.389	20.67	A	0.9597
2908	3.439	75.36	A	0.9597
1674	5.975	8.005	A	0.9691
1628	6.142	2.225	A	0.9691
1622	6.163	25.08	A	0.9691
1618	6.18	28.4	A	0.9691
1607	6.222	0.1423	A	0.9691
1606	6.227	0.6752	A	0.9691
1604	6.234	9.613	A	0.9691
1599	6.253	2.756	A	0.9691
1596	6.265	4.402	A	0.9691
1585	6.309	0.1562	A	0.9691
1580	6.327	0.5751	A	0.9691
1578	6.338	0.0515	A	0.9691
1564	6.392	1.471	A	0.9691
1555	6.429	0.1177	A	0.9691
1553	6.44	0.3312	A	0.9691
1509	6.626	4.572	A	0.9691
1506	6.639	6.206	A	0.9691
1505	6.643	6.746	A	0.9691
1492	6.701	0.4298	A	0.9691
1488	6.722	1.01	A	0.9691
1482	6.746	0.1683	A	0.9691
1474	6.785	8.465	A	0.9691
1468	6.813	0.0416	A	0.9691
1465	6.828	1.037	A	0.9691
1464	6.83	0.5198	A	0.9691
1461	6.843	5.726	A	0.9691
1460	6.848	0.7383	A	0.9691
1457	6.862	1.524	A	0.9691
1454	6.88	0.071	A	0.9691
1444	6.923	0.1817	A	0.9691
1423	7.027	1.473	A	0.9691
1417	7.059	1.887	A	0.9691
1413	7.078	0.0182	A	0.9691
1411	7.09	0.614	A	0.9691
1404	7.125	0.386	A	0.9691
1401	7.137	0.2749	A	0.9691
1401	7.14	0.6516	A	0.9691
1398	7.152	3.286	A	0.9691
1397	7.156	0.7292	A	0.9691
1396	7.162	1.414	A	0.9691
1392	7.185	0.406	A	0.9691
1390	7.195	4.85	A	0.9691
1387	7.21	8.057	A	0.9691
1385	7.219	7.068	A	0.9691
1376	7.268	0.3103	A	0.9691
1372	7.288	4.546	A	0.9691
1358	7.362	1.581	A	0.9691
1356	7.376	0.7186	A	0.9691
1350	7.406	0.4303	A	0.9691
1347	7.426	0.087	A	0.9691
1332	7.505	0.0397	A	0.9691
1320	7.578	6.809	A	0.9691
1313	7.614	3.131	A	0.9691
1304	7.668	1.611	A	0.9691
1296	7.717	2.325	A	0.9691
1293	7.735	2.076	A	0.9691
1285	7.782	19.96	A	0.9691
1283	7.792	16.07	A	0.9691
1282	7.797	5.415	A	0.9691
1276	7.836	11.66	A	0.9691
1271	7.869	3.916	A	0.9691
1267	7.89	3.186	A	0.9691
1262	7.922	0.341	A	0.9691
1251	7.991	0.8423	A	0.9691
1243	8.044	0.8844	A	0.9691
1219	8.206	0.1386	A	0.9691
1200	8.334	1.887	A	0.9691
1195	8.37	1.669	A	0.9691
1191	8.397	0.482	A	0.9691
1185	8.438	0.4102	A	0.9691
1180	8.473	1.574	A	0.9691
1174	8.518	0.0934	A	0.9691
1161	8.617	2.62	A	0.9691
1157	8.643	15.38	A	0.9691
1149	8.702	4.568	A	0.9691
1141	8.765	0.9016	A	0.9691
1135	8.809	1.839	A	0.9691
1120	8.93	0.1981	A	0.9691
1112	8.992	0.5219	A	0.9691
1102	9.072	0.4892	A	0.9691
1097	9.114	0.4103	A	0.9691
1086	9.207	0.0932	A	0.9691
1067	9.376	1.774	A	0.9794
1057	9.462	1.723	A	0.9794
1035	9.666	4.176	A	0.9794
1020	9.802	5.549	A	0.9794
997.6	10.02	24.65	A	0.9794
994.1	10.06	2.304	A	0.9794
992.4	10.08	1.159	A	0.9794
990	10.1	2.067	A	0.9794
985.9	10.14	0.1821	A	0.9794
961.1	10.41	7.52	A	0.9794
955	10.47	0.0231	A	0.9794
953.5	10.49	0.054	A	0.9794
952.2	10.5	0.0586	A	0.9794
950.5	10.52	0.0466	A	0.9794
949.4	10.53	0.0052	A	0.9794
922.4	10.84	7.809	A	0.9794
906.8	11.03	63.03	A	0.9794
901.8	11.09	5.83	A	0.9794
887.1	11.27	109.1	A	0.9794
881.9	11.34	0.1606	A	0.9794
875.5	11.42	6.285	A	0.9794
872.1	11.47	0.1359	A	0.9794
869.1	11.51	0.1368	A	0.9794
858.8	11.64	2.214	A	0.9794
854.2	11.71	0.3799	A	0.9794
834.2	11.99	3.25	A	0.9794
832.7	12.01	6.551	A	0.9794
830.2	12.05	0.153	A	0.9794
824	12.14	0.5278	A	0.9794
818.8	12.21	0.4808	A	0.9794
817.2	12.24	0.5001	A	0.9794
811	12.33	0.4569	A	0.9794
808.3	12.37	0.8634	A	0.9794
798.7	12.52	1.943	A	0.9794
791.5	12.63	0.6604	A	0.9794
790.1	12.66	0.2496	A	0.9794
782.8	12.77	26.76	A	0.9794
753.7	13.27	0.2517	A	0.9794
749	13.35	0.0615	A	0.9794
747.2	13.38	0.0677	A	0.9794
747	13.39	0.0239	A	0.9794
743.9	13.44	0.1078	A	0.9794
743.3	13.45	0.0271	A	0.9794
742.3	13.47	0.037	A	0.9794
736.5	13.58	0.6651	A	0.9794
729.4	13.71	0.0287	A	0.9794
714.7	13.99	8.446	A	0.9794
705.3	14.18	0.685	A	0.9794
691.9	14.45	1.464	A	0.9794
685.1	14.6	0.1124	A	0.9794
671.5	14.89	3.734	A	0.9794
648	15.43	1.648	A	0.9794
646.7	15.46	1.075	A	0.9794
645.9	15.48	5.859	A	0.9794
644	15.53	0.071	A	0.9794
626.8	15.95	0.35	A	0.9794
624.5	16.01	0.18	A	0.9794
619.3	16.15	0.0183	A	0.9794
616.5	16.22	1.01	A	0.9794
610.8	16.37	0.1347	A	0.9794
603.5	16.57	0.0393	A	0.9794
602.2	16.61	0.5103	A	0.9794
601.4	16.63	0.1679	A	0.9794
594.8	16.81	0.2425	A	0.9794
592.9	16.87	0.0448	A	0.9794
591.3	16.91	0.1121	A	0.9794
588	17.01	0.7676	A	0.9794
579.8	17.25	1.016	A	0.9794
570.3	17.53	6.597	A	0.9794
567.1	17.63	5.645	A	0.9794
565.3	17.69	0.2063	A	0.9794
564.5	17.71	0.2742	A	0.9794
560.6	17.84	0.1848	A	0.9794
545.1	18.35	0.7814	A	0.9794
537.3	18.61	0.7987	A	0.9794
534.5	18.71	0.0746	A	0.9794
528.5	18.92	0.2132	A	0.9794
523.5	19.1	0.9567	A	0.9794
502.8	19.89	3.24	A	0.9794
493.3	20.27	2.906	A	0.9794
488.4	20.47	0.7277	A	0.9794
485.9	20.58	0.5599	A	0.9794
470.2	21.27	0.3641	A	0.9794
464.1	21.55	0.0163	A	0.9794
454.8	21.99	0.1545	A	0.9794
444.2	22.51	0.0174	A	0.9794
418.7	23.88	0.5638	A	0.9794
409.4	24.43	0.6204	A	0.9794
393.8	25.39	0.0495	A	0.9794
390.2	25.63	0.0981	A	0.9794
387.2	25.82	0.152	A	0.9794
385.7	25.92	0.0486	A	0.9794
378.4	26.43	0.0492	A	0.9794
372.7	26.83	0.1113	A	0.9794
371.3	26.93	0.0035	A	0.9794
368.7	27.12	0.171	A	0.9794
360.3	27.76	0.5118	A	0.9794
348.7	28.68	0.0274	A	0.9794
331	30.21	0.0096	A	0.9794
325.4	30.73	0.5305	A	0.9794
314.3	31.81	2.449	A	0.9794
296.8	33.7	0.2715	A	0.9794
293.5	34.07	0.2417	A	0.9794
289.3	34.57	1.183	A	0.9794
276.9	36.11	1.381	A	0.9794
263.2	37.99	4.978	A	0.9794
251.8	39.72	1.294	A	0.9794
245.6	40.72	1.755	A	0.9794
235.3	42.51	0.3299	A	0.9794
235	42.55	1.12	A	0.9794
230.2	43.44	1.953	A	0.9794
224.2	44.59	0.3056	A	0.9794
219.7	45.53	0.509	A	0.9794
209.8	47.65	0.0428	A	0.9794
204.1	49.01	0.4432	A	0.9794
153.9	64.99	0.3121	A	0.9794
145.4	68.79	0.0738	A	0.9794
135.3	73.9	0.0567	A	0.9794
131	76.33	0.0197	A	0.9794
109.5	91.3	1.233	A	0.9794
103.6	96.51	0.2325	A	0.9794
83.44	119.8	0.6287	A	0.9794
75.62	132.2	0.078	A	0.9794
60.55	165.2	0.8579	A	0.9794
47.34	211.3	0.7103	A	0.9794
39.06	256	0.0049	A	0.9794
25.92	385.7	0.1566	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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