NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3082	3.244	45.65	A₁	0.9597
3080	3.246	7.311	B₂	0.9597
3080	3.247	14.12	A₁	0.9597
3079	3.247	70.72	B₂	0.9597
3079	3.248	41.85	A₁	0.9597
3079	3.248	5.874	B₂	0.9597
3067	3.26	0.0245	A₁	0.9597
3066	3.262	4.07	B₂	0.9597
3065	3.263	1.667	A₁	0.9597
3065	3.263	0.2723	B₂	0.9597
3064	3.264	3.559	A₁	0.9597
3064	3.264	8.928	B₂	0.9597
3063	3.265	0.2972	A₁	0.9597
3062	3.265	13.94	B₂	0.9597
3061	3.267	9.316	A₁	0.9597
3061	3.267	7.438	B₂	0.9597
3060	3.268	0.2472	A₁	0.9597
3060	3.268	0	B₂	0.9597
3059	3.269	4.729	A₁	0.9597
1623	6.161	6.438	A₁	0.9691
1618	6.181	43.4	B₂	0.9691
1613	6.2	14.22	A₁	0.9691
1605	6.23	132.7	A₁	0.9691
1602	6.241	0.116	B₂	0.9691
1597	6.262	352	A₁	0.9691
1595	6.271	327.9	B₂	0.9691
1594	6.273	4.721	B₂	0.9691
1586	6.304	101	A₁	0.9691
1584	6.314	11.95	A₁	0.9691
1574	6.354	3.946	B₂	0.9691
1565	6.39	189.2	A₁	0.9691
1561	6.406	7.471	B₂	0.9691
1550	6.451	21.12	A₁	0.9691
1543	6.482	26.38	B₂	0.9691
1525	6.558	0.3913	A₁	0.9691
1513	6.611	41.31	B₂	0.9691
1509	6.627	23.67	B₂	0.9691
1497	6.678	26.25	B₂	0.9691
1490	6.71	0.0205	A₁	0.9691
1484	6.74	52.4	A₁	0.9691
1483	6.745	60.39	B₂	0.9691
1477	6.772	23.51	A₁	0.9691
1467	6.816	7.154	B₂	0.9691
1461	6.843	36.39	A₁	0.9691
1461	6.847	7.572	B₂	0.9691
1457	6.863	0.393	A₁	0.9691
1444	6.924	6.6	A₁	0.9691
1443	6.93	2.72	B₂	0.9691
1439	6.948	1.204	B₂	0.9691
1433	6.98	7.582	A₁	0.9691
1421	7.036	0.0499	A₁	0.9691
1418	7.05	10.73	B₂	0.9691
1417	7.058	6.429	B₂	0.9691
1410	7.09	0.215	A₁	0.9691
1406	7.114	14.85	A₁	0.9691
1405	7.118	1.157	B₂	0.9691
1400	7.143	1.354	A₁	0.9691
1399	7.148	4.927	B₂	0.9691
1397	7.16	2.599	B₂	0.9691
1393	7.177	0.0329	B₂	0.9691
1388	7.207	7.487	B₂	0.9691
1387	7.211	0.3569	A₁	0.9691
1384	7.224	37.88	A₁	0.9691
1379	7.251	3.584	B₂	0.9691
1368	7.312	0.1929	A₁	0.9691
1365	7.325	4.46	B₂	0.9691
1364	7.332	0.9524	A₁	0.9691
1355	7.381	40.13	A₁	0.9691
1344	7.443	43.29	B₂	0.9691
1336	7.483	14.08	B₂	0.9691
1331	7.511	256.8	A₁	0.9691
1319	7.582	92.09	B₂	0.9691
1319	7.583	53.32	A₁	0.9691
1310	7.632	199.9	B₂	0.9691
1297	7.711	47.43	A₁	0.9691
1286	7.774	77.71	A₁	0.9691
1284	7.788	2.514	B₂	0.9691
1277	7.832	8.714	B₂	0.9691
1275	7.844	7.765	A₁	0.9691
1267	7.891	91.86	A₁	0.9691
1256	7.96	2.998	B₂	0.9691
1249	8.004	38.89	A₁	0.9691
1228	8.14	11.8	B₂	0.9691
1216	8.224	0.8486	A₁	0.9691
1211	8.256	0.653	B₂	0.9691
1208	8.277	17.12	A₁	0.9691
1191	8.394	2.502	B₂	0.9691
1189	8.409	45.82	B₂	0.9691
1186	8.432	16.59	A₁	0.9691
1183	8.455	23.18	A₁	0.9691
1175	8.508	118.3	B₂	0.9691
1170	8.548	219.9	A₁	0.9691
1160	8.621	19.34	B₂	0.9691
1155	8.661	9.905	A₁	0.9691
1151	8.69	27.32	B₂	0.9691
1145	8.737	11.1	B₂	0.9691
1131	8.842	14.8	B₂	0.9691
1125	8.885	0.3145	A₁	0.9691
1117	8.953	0.002	A₁	0.9691
1099	9.096	1.807	B₂	0.9691
1083	9.234	2.268	A₁	0.9691
1074	9.308	0.0011	B₂	0.9794
1036	9.649	8.253	A₁	0.9794
1034	9.669	1.417	A₁	0.9794
1015	9.857	0.1561	B₂	0.9794
993.4	10.07	15.6	B₂	0.9794
987.8	10.12	0.0851	A₁	0.9794
983.1	10.17	3.412	A₁	0.9794
974.3	10.26	0.2223	B₁	0.9794
970.9	10.3	0.0092	B₁	0.9794
969.5	10.31	0	A₂	0.9794
967.5	10.34	0.0521	B₁	0.9794
964.7	10.37	0	A₂	0.9794
961.6	10.4	0	A₂	0.9794
943.7	10.6	0.0535	B₂	0.9794
920.1	10.87	106.6	B₁	0.9794
916	10.92	0	A₂	0.9794
906.4	11.03	63.78	B₁	0.9794
900.9	11.1	0.1179	B₂	0.9794
894.5	11.18	0	A₂	0.9794
892.8	11.2	5.302	A₁	0.9794
890.2	11.23	10.18	B₁	0.9794
876.6	11.41	4.412	B₁	0.9794
872.5	11.46	0	A₂	0.9794
861	11.61	3.64	A₁	0.9794
843	11.86	31.81	B₁	0.9794
841.5	11.88	1.757	B₂	0.9794
834.2	11.99	0.0027	A₁	0.9794
827.7	12.08	4.168	B₂	0.9794
824.3	12.13	0	A₂	0.9794
812.4	12.31	0.0612	B₁	0.9794
808.3	12.37	0.9737	B₂	0.9794
800	12.5	1.574	A₁	0.9794
799.9	12.5	0	A₂	0.9794
791.8	12.63	27.47	B₁	0.9794
791.7	12.63	0	A₂	0.9794
772.2	12.95	2.428	A₁	0.9794
760.1	13.16	0.8193	B₂	0.9794
754.1	13.26	1.035	B₂	0.9794
753.7	13.27	0.1942	B₁	0.9794
744.8	13.43	0	A₂	0.9794
740.9	13.5	0.002	B₁	0.9794
738	13.55	0	A₂	0.9794
737.8	13.55	0.0499	B₁	0.9794
726.9	13.76	4.438	A₁	0.9794
717.9	13.93	0	A₂	0.9794
714.6	13.99	0.235	B₂	0.9794
711.5	14.05	6.867	B₁	0.9794
701.5	14.25	1.882	A₁	0.9794
693.5	14.42	0	A₂	0.9794
692	14.45	1.2	B₁	0.9794
683.5	14.63	2.301	A₁	0.9794
658.2	15.19	0	A₂	0.9794
651.3	15.35	0.4506	B₁	0.9794
649	15.41	0.0419	B₂	0.9794
644.6	15.51	0.7824	B₂	0.9794
636.3	15.72	0.057	A₁	0.9794
628.2	15.92	0.5807	A₁	0.9794
614.3	16.28	1.185	B₂	0.9794
613.7	16.29	0.908	A₁	0.9794
613	16.31	0.8739	B₁	0.9794
605	16.53	0	A₂	0.9794
604.2	16.55	6.75	B₁	0.9794
600.6	16.65	0	A₂	0.9794
598.8	16.7	0.0562	B₁	0.9794
590.1	16.95	2.156	B₂	0.9794
586.5	17.05	0.5858	A₁	0.9794
581.4	17.2	0	A₂	0.9794
579.6	17.25	1.437	B₁	0.9794
573.4	17.44	0	A₂	0.9794
569.8	17.55	8.939	B₁	0.9794
562.3	17.78	1.279	B₁	0.9794
560.6	17.84	0	A₂	0.9794
560.1	17.85	0.8101	B₂	0.9794
552.7	18.09	0.4881	B₂	0.9794
550.6	18.16	0	A₂	0.9794
550.2	18.18	2.339	B₁	0.9794
541.8	18.46	0.0671	A₁	0.9794
532.8	18.77	0.1436	A₁	0.9794
532.1	18.79	0.046	B₁	0.9794
521.7	19.17	0.1568	B₂	0.9794
512	19.53	1.776	B₂	0.9794
485.6	20.59	1.25	B₂	0.9794
485	20.62	0	A₂	0.9794
481	20.79	4.586	A₁	0.9794
478.8	20.89	1.254	A₁	0.9794
464.5	21.53	0.0903	B₂	0.9794
451.3	22.16	0.0289	B₁	0.9794
447.8	22.33	0	A₂	0.9794
442.2	22.62	0.2727	A₁	0.9794
413.8	24.16	0.1847	B₂	0.9794
412.5	24.25	0.0701	B₁	0.9794
398.8	25.08	4.447	A₁	0.9794
396.5	25.22	1.446	B₁	0.9794
394.4	25.36	0	A₂	0.9794
389	25.71	0	A₂	0.9794
386.5	25.87	0.3441	B₁	0.9794
372.1	26.87	0.6176	A₁	0.9794
372.1	26.87	0.0285	B₁	0.9794
359.5	27.81	0	A₂	0.9794
342.1	29.23	3.317	B₂	0.9794
329	30.39	0.0548	B₁	0.9794
323.7	30.89	0.0033	B₂	0.9794
323.3	30.93	0	A₂	0.9794
312.9	31.96	0.0094	B₁	0.9794
309.4	32.32	0.0279	A₁	0.9794
298.1	33.54	0	A₂	0.9794
297.1	33.66	0.0511	B₁	0.9794
272.2	36.74	6.072	A₁	0.9794
260.7	38.36	0.5732	B₁	0.9794
250.3	39.96	0	A₂	0.9794
244.1	40.96	3.145	B₂	0.9794
232.9	42.94	0	A₂	0.9794
232	43.1	3.627	A₁	0.9794
231.3	43.23	4.135	B₁	0.9794
218.4	45.79	0.9002	B₁	0.9794
217.6	45.96	4.026	B₂	0.9794
188.5	53.05	0	A₂	0.9794
173.1	57.76	0.8665	B₁	0.9794
144.1	69.39	0.0135	B₁	0.9794
134.4	74.43	0	A₂	0.9794
120.1	83.27	0	A₂	0.9794
115	86.92	0.088	B₁	0.9794
85.4	117.1	0.3374	B₁	0.9794
71.71	139.5	0	A₂	0.9794
50.28	198.9	3.11	B₁	0.9794
39.56	252.8	0	A₂	0.9794
33.12	301.9	0.4292	B₁	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