NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3067	3.261	100.5	A	0.9597
3066	3.261	108.2	A	0.9597
3066	3.262	41.43	A	0.9597
3065	3.262	63.48	A	0.9597
3063	3.265	87.66	A	0.9597
3051	3.277	97.45	A	0.9597
3051	3.278	11.06	A	0.9597
3050	3.279	6.421	A	0.9597
3050	3.279	33.42	A	0.9597
3049	3.28	20.33	A	0.9597
3048	3.28	12.01	A	0.9597
3048	3.281	7.817	A	0.9597
3047	3.282	22.91	A	0.9597
3046	3.283	2.712	A	0.9597
3046	3.283	6.846	A	0.9597
3046	3.283	6.991	A	0.9597
3045	3.284	8.592	A	0.9597
3045	3.284	0.3984	A	0.9597
3035	3.295	8.018	A	0.9597
3021	3.311	3.79	A	0.9597
1661	6.022	46.69	A	0.9691
1641	6.093	22.36	A	0.9691
1619	6.178	10.53	A	0.9691
1614	6.195	44.97	A	0.9691
1610	6.209	12.43	A	0.9691
1610	6.211	2.587	A	0.9691
1600	6.248	10.23	A	0.9691
1597	6.26	45.98	A	0.9691
1595	6.268	3.805	A	0.9691
1590	6.289	2.021	A	0.9691
1581	6.324	2.93	A	0.9691
1577	6.341	1.788	A	0.9691
1573	6.356	0.1521	A	0.9691
1561	6.408	2.158	A	0.9691
1553	6.438	0.1861	A	0.9691
1548	6.459	7.746	A	0.9691
1540	6.492	13.75	A	0.9691
1531	6.531	21.13	A	0.9691
1518	6.586	12.76	A	0.9691
1510	6.621	37.08	A	0.9691
1503	6.652	5.954	A	0.9691
1497	6.682	5.441	A	0.9691
1490	6.709	3.591	A	0.9691
1484	6.737	0.5331	A	0.9691
1482	6.747	5.839	A	0.9691
1476	6.773	8.302	A	0.9691
1472	6.795	5	A	0.9691
1463	6.837	3.51	A	0.9691
1462	6.839	3.68	A	0.9691
1457	6.862	7.147	A	0.9691
1450	6.899	11.21	A	0.9691
1445	6.92	0.9283	A	0.9691
1441	6.942	5.521	A	0.9691
1438	6.952	0.3083	A	0.9691
1432	6.984	9.235	A	0.9691
1426	7.012	15.22	A	0.9691
1420	7.041	2.647	A	0.9691
1419	7.049	1.602	A	0.9691
1416	7.063	5.193	A	0.9691
1409	7.098	2.517	A	0.9691
1403	7.129	7.34	A	0.9691
1401	7.14	4.831	A	0.9691
1397	7.157	1.723	A	0.9691
1391	7.188	7.221	A	0.9691
1388	7.205	5.427	A	0.9691
1387	7.209	3.383	A	0.9691
1381	7.239	4.167	A	0.9691
1381	7.241	9.192	A	0.9691
1376	7.268	2.487	A	0.9691
1369	7.305	6.8	A	0.9691
1364	7.33	3.198	A	0.9691
1361	7.348	48.85	A	0.9691
1353	7.388	2.41	A	0.9691
1352	7.397	0.4183	A	0.9691
1344	7.442	36.16	A	0.9691
1339	7.47	28.33	A	0.9691
1335	7.491	0.3633	A	0.9691
1319	7.581	1.83	A	0.9691
1315	7.603	11.3	A	0.9691
1311	7.631	1.664	A	0.9691
1303	7.673	3.758	A	0.9691
1297	7.711	3.698	A	0.9691
1285	7.782	14.27	A	0.9691
1278	7.828	7.7	A	0.9691
1274	7.847	13.31	A	0.9691
1274	7.848	8.323	A	0.9691
1269	7.878	2.23	A	0.9691
1264	7.912	4.064	A	0.9691
1261	7.928	1.009	A	0.9691
1248	8.012	1.931	A	0.9691
1246	8.027	4.442	A	0.9691
1215	8.227	0.183	A	0.9691
1209	8.269	5.227	A	0.9691
1202	8.318	1.793	A	0.9691
1194	8.377	31.35	A	0.9691
1190	8.404	3.806	A	0.9691
1184	8.445	4.593	A	0.9691
1180	8.475	21.82	A	0.9691
1171	8.541	5.268	A	0.9691
1166	8.574	7.93	A	0.9691
1160	8.622	4.133	A	0.9691
1157	8.646	3.13	A	0.9691
1147	8.717	1.56	A	0.9691
1139	8.782	1.263	A	0.9691
1133	8.828	6.86	A	0.9691
1126	8.88	4.26	A	0.9691
1114	8.975	12.65	A	0.9691
1098	9.11	14.26	A	0.9691
1085	9.215	2.369	A	0.9691
1084	9.221	8.78	A	0.9794
1063	9.406	2.792	A	0.9794
1051	9.513	15.46	A	0.9794
1039	9.622	2.49	A	0.9794
1025	9.759	1.546	A	0.9794
1015	9.848	1.138	A	0.9794
1000	9.999	2.361	A	0.9794
989.2	10.11	0.8758	A	0.9794
984.5	10.16	1.166	A	0.9794
976.6	10.24	0.5217	A	0.9794
967.4	10.34	7.853	A	0.9794
956.2	10.46	0.0032	A	0.9794
955.3	10.47	0	A	0.9794
952.4	10.5	0.0011	A	0.9794
948.3	10.55	0.0042	A	0.9794
940.1	10.64	0.0029	A	0.9794
930.9	10.74	0.1462	A	0.9794
916.8	10.91	2.403	A	0.9794
900.1	11.11	2.549	A	0.9794
889	11.25	148.3	A	0.9794
888	11.26	4.687	A	0.9794
886.5	11.28	20.93	A	0.9794
880.5	11.36	5.13	A	0.9794
876.1	11.41	8.543	A	0.9794
873.4	11.45	3.961	A	0.9794
871.9	11.47	4.435	A	0.9794
851.3	11.75	3.359	A	0.9794
848.9	11.78	0.0085	A	0.9794
845.3	11.83	9.639	A	0.9794
845	11.83	3.773	A	0.9794
831.5	12.03	1.582	A	0.9794
827.5	12.08	1.966	A	0.9794
814.8	12.27	5.095	A	0.9794
812.7	12.3	1.349	A	0.9794
802.7	12.46	0.0505	A	0.9794
797	12.55	2.466	A	0.9794
796.7	12.55	0.3492	A	0.9794
787.7	12.7	9.803	A	0.9794
785.1	12.74	26.94	A	0.9794
781.1	12.8	0.1002	A	0.9794
778.8	12.84	6.934	A	0.9794
773.7	12.92	5.918	A	0.9794
765.3	13.07	0.3751	A	0.9794
755.6	13.24	0.4254	A	0.9794
745.9	13.41	0.2371	A	0.9794
743.1	13.46	0.561	A	0.9794
741.1	13.49	0.1635	A	0.9794
739.3	13.53	3.443	A	0.9794
737.9	13.55	1.624	A	0.9794
734.6	13.61	0.3488	A	0.9794
718.9	13.91	5.118	A	0.9794
711.9	14.05	0.706	A	0.9794
710.9	14.07	3.136	A	0.9794
703.5	14.22	0.3162	A	0.9794
699.2	14.3	0.0624	A	0.9794
686.6	14.56	5.082	A	0.9794
686.4	14.57	0.0414	A	0.9794
673.3	14.85	0.2488	A	0.9794
671.9	14.88	1.555	A	0.9794
657.8	15.2	1.399	A	0.9794
646.4	15.47	3.161	A	0.9794
646.2	15.47	0.1571	A	0.9794
637.6	15.68	0.705	A	0.9794
635.9	15.73	0.2607	A	0.9794
634	15.77	1.41	A	0.9794
625.8	15.98	1.59	A	0.9794
622.9	16.05	0.0672	A	0.9794
613.1	16.31	0.1365	A	0.9794
608.9	16.42	2.121	A	0.9794
598.9	16.7	0.0004	A	0.9794
598	16.72	1.699	A	0.9794
596.2	16.77	0.2749	A	0.9794
595.7	16.79	0.5422	A	0.9794
592.1	16.89	4.948	A	0.9794
591.3	16.91	1.02	A	0.9794
584.3	17.12	1.903	A	0.9794
579.4	17.26	0.7467	A	0.9794
569.3	17.57	0.0949	A	0.9794
567.8	17.61	1.953	A	0.9794
567.4	17.62	3.807	A	0.9794
556.7	17.96	0.0064	A	0.9794
551.9	18.12	0.6418	A	0.9794
548.7	18.23	0.2988	A	0.9794
547	18.28	0.5724	A	0.9794
542.2	18.44	0.7014	A	0.9794
540.5	18.5	0.5446	A	0.9794
530.5	18.85	0.6601	A	0.9794
523.8	19.09	0.2146	A	0.9794
519.8	19.24	0.0726	A	0.9794
515.7	19.39	0.0092	A	0.9794
509.3	19.64	0.0425	A	0.9794
498.1	20.07	0.062	A	0.9794
493.8	20.25	0.6308	A	0.9794
489.7	20.42	2.028	A	0.9794
484.6	20.63	0.0083	A	0.9794
483.8	20.67	3.483	A	0.9794
470.5	21.25	0.5183	A	0.9794
454.6	22	0.0015	A	0.9794
432.6	23.12	0.6377	A	0.9794
425.8	23.49	0	A	0.9794
421.1	23.75	0.2537	A	0.9794
416.1	24.03	0.1484	A	0.9794
413.2	24.2	0.1034	A	0.9794
406.2	24.62	0.0158	A	0.9794
403.2	24.8	0.6552	A	0.9794
400	25	0.2489	A	0.9794
395.5	25.28	0.7337	A	0.9794
381.5	26.21	0.8897	A	0.9794
368.3	27.15	0.5202	A	0.9794
359.6	27.81	0.0021	A	0.9794
353.4	28.29	0.2124	A	0.9794
350	28.57	0.2913	A	0.9794
333.2	30.01	0.1944	A	0.9794
330.4	30.26	0.0513	A	0.9794
317.6	31.49	0.0022	A	0.9794
316.5	31.6	1.883	A	0.9794
313.3	31.92	0.7884	A	0.9794
305.5	32.73	0.0141	A	0.9794
296.7	33.7	0.0499	A	0.9794
271.1	36.89	0.0216	A	0.9794
270	37.03	0.0076	A	0.9794
260.2	38.43	3.928	A	0.9794
257.3	38.87	0.1884	A	0.9794
253.9	39.39	0.0397	A	0.9794
246.3	40.61	0.0706	A	0.9794
238.1	42.01	0.0123	A	0.9794
227.9	43.88	0.0557	A	0.9794
225.8	44.29	0.5689	A	0.9794
224.3	44.58	1.443	A	0.9794
204.1	49	8.973	A	0.9794
184.6	54.16	0.038	A	0.9794
183.9	54.37	0.4968	A	0.9794
170	58.82	0.5005	A	0.9794
158.4	63.15	1.386	A	0.9794
135	74.07	0.0054	A	0.9794
116.9	85.53	0.0067	A	0.9794
114.7	87.22	0.2109	A	0.9794
86.62	115.4	0.0087	A	0.9794
80.81	123.7	0.0524	A	0.9794
67.02	149.2	0.0045	A	0.9794
42.49	235.3	0.0692	A	0.9794
38.09	262.5	0.001	A	0.9794
16.87	592.9	1.378	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