NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	1.749	A	0.9597
3124	3.201	11.33	A	0.9597
3123	3.202	24.07	A	0.9597
3121	3.204	17.38	A	0.9597
3110	3.216	52.59	A	0.9597
3098	3.228	4.141	A	0.9597
3094	3.232	164.7	A	0.9597
3094	3.232	147.3	A	0.9597
3090	3.236	11.36	A	0.9597
3088	3.239	6.582	A	0.9597
3087	3.239	2.162	A	0.9597
3087	3.239	5.145	A	0.9597
3083	3.244	27.65	A	0.9597
3079	3.247	28.64	A	0.9597
3078	3.249	67.24	A	0.9597
3075	3.252	3.7	A	0.9597
3075	3.252	8.802	A	0.9597
3074	3.253	10.45	A	0.9597
3062	3.266	41.38	A	0.9597
3062	3.266	29.03	A	0.9597
3058	3.27	53.61	A	0.9597
3057	3.271	41.34	A	0.9597
3057	3.272	83.31	A	0.9597
3056	3.273	65.53	A	0.9597
3045	3.284	12.26	A	0.9597
3045	3.284	11.77	A	0.9597
3042	3.287	12.52	A	0.9597
3041	3.289	26.85	A	0.9597
3039	3.29	16.97	A	0.9597
3038	3.291	24.7	A	0.9597
1610	6.212	37.89	A	0.9691
1608	6.218	0.5762	A	0.9691
1604	6.235	15.13	A	0.9691
1599	6.255	93.69	A	0.9691
1595	6.268	152.3	A	0.9691
1594	6.272	78.02	A	0.9691
1571	6.365	197.9	A	0.9691
1570	6.368	2.042	A	0.9691
1566	6.384	121.3	A	0.9691
1563	6.397	557.1	A	0.9691
1555	6.429	101.3	A	0.9691
1555	6.431	98.95	A	0.9691
1549	6.457	351.4	A	0.9691
1534	6.521	104.2	A	0.9691
1520	6.577	0.7736	A	0.9691
1519	6.583	529.6	A	0.9691
1508	6.633	90.97	A	0.9691
1502	6.657	77.76	A	0.9691
1497	6.679	0.8113	A	0.9691
1492	6.704	162.5	A	0.9691
1482	6.75	13.67	A	0.9691
1478	6.766	36.54	A	0.9691
1470	6.804	215.2	A	0.9691
1449	6.902	18.65	A	0.9691
1449	6.903	5.631	A	0.9691
1442	6.932	35.15	A	0.9691
1439	6.949	289.6	A	0.9691
1435	6.969	151.5	A	0.9691
1432	6.982	42.55	A	0.9691
1430	6.993	276	A	0.9691
1422	7.034	1281	A	0.9691
1417	7.058	65.41	A	0.9691
1403	7.126	3.947	A	0.9691
1395	7.17	41.22	A	0.9691
1393	7.178	147.3	A	0.9691
1391	7.188	59.34	A	0.9691
1351	7.402	140.1	A	0.9691
1341	7.459	0.6631	A	0.9691
1336	7.484	5.357	A	0.9691
1336	7.487	98.37	A	0.9691
1329	7.526	511.1	A	0.9691
1324	7.554	11.16	A	0.9691
1321	7.569	240.3	A	0.9691
1314	7.608	399.6	A	0.9691
1313	7.616	76.29	A	0.9691
1311	7.626	196.7	A	0.9691
1306	7.659	12.97	A	0.9691
1304	7.668	31.34	A	0.9691
1296	7.717	34.38	A	0.9691
1291	7.746	42.21	A	0.9691
1284	7.791	169.1	A	0.9691
1283	7.793	88.41	A	0.9691
1275	7.844	7.1	A	0.9691
1260	7.933	26.56	A	0.9691
1249	8.007	629.5	A	0.9691
1244	8.041	472.4	A	0.9691
1236	8.088	63.32	A	0.9691
1233	8.113	26.36	A	0.9691
1228	8.146	364.4	A	0.9691
1221	8.191	37.54	A	0.9691
1215	8.231	3225	A	0.9691
1210	8.266	215.8	A	0.9691
1203	8.31	133.3	A	0.9691
1191	8.397	8.583	A	0.9691
1181	8.465	6.412	A	0.9691
1167	8.569	52.27	A	0.9691
1166	8.578	335.6	A	0.9691
1164	8.592	38.42	A	0.9691
1162	8.608	474	A	0.9691
1159	8.626	2.416	A	0.9691
1158	8.635	36.95	A	0.9691
1126	8.883	2.263	A	0.9691
1125	8.892	2.673	A	0.9691
1112	8.992	4.4	A	0.9691
1111	9.005	0.2971	A	0.9691
1103	9.069	5.195	A	0.9691
1101	9.083	118.9	A	0.9691
1069	9.356	27.64	A	0.9794
1067	9.373	427.2	A	0.9794
1066	9.379	41.49	A	0.9794
1064	9.396	98.18	A	0.9794
1063	9.411	127.1	A	0.9794
1061	9.423	80.42	A	0.9794
1057	9.458	16.7	A	0.9794
1055	9.476	20.35	A	0.9794
1035	9.661	5.857	A	0.9794
1001	9.992	89.63	A	0.9794
999.3	10.01	8.139	A	0.9794
997.2	10.03	1.895	A	0.9794
994.5	10.06	154.6	A	0.9794
991.1	10.09	3.885	A	0.9794
989.9	10.1	21.34	A	0.9794
939.1	10.65	0.0148	A	0.9794
939	10.65	0.1518	A	0.9794
930.9	10.74	0.0135	A	0.9794
929.7	10.76	0.6598	A	0.9794
928.2	10.77	0.3467	A	0.9794
925	10.81	0.4	A	0.9794
907	11.02	2.724	A	0.9794
906.3	11.03	0.8972	A	0.9794
904.4	11.06	16.2	A	0.9794
895.3	11.17	2.541	A	0.9794
891.5	11.22	0.437	A	0.9794
885.8	11.29	0.0273	A	0.9794
883	11.33	0.069	A	0.9794
853.5	11.72	12.18	A	0.9794
850.6	11.76	19.79	A	0.9794
847.8	11.79	6.281	A	0.9794
840.5	11.9	0.3436	A	0.9794
840.2	11.9	0.1252	A	0.9794
839.7	11.91	17	A	0.9794
835.6	11.97	0.6432	A	0.9794
832.7	12.01	2.092	A	0.9794
831.3	12.03	1.07	A	0.9794
824.5	12.13	1.161	A	0.9794
815.2	12.27	0.0649	A	0.9794
795.8	12.57	51.8	A	0.9794
785.8	12.73	11.91	A	0.9794
781.6	12.79	22.25	A	0.9794
779.4	12.83	15.09	A	0.9794
771.6	12.96	26.8	A	0.9794
764.8	13.08	2.082	A	0.9794
760	13.16	3.795	A	0.9794
751.4	13.31	0.137	A	0.9794
750.4	13.33	28.17	A	0.9794
744.6	13.43	18.36	A	0.9794
743.4	13.45	9.72	A	0.9794
742.2	13.47	146.3	A	0.9794
739.5	13.52	27.42	A	0.9794
734.8	13.61	4.724	A	0.9794
727.5	13.75	4.914	A	0.9794
726.3	13.77	4.188	A	0.9794
722.5	13.84	19.66	A	0.9794
715.5	13.98	8.037	A	0.9794
706.5	14.15	7.633	A	0.9794
705.4	14.18	5.671	A	0.9794
703.9	14.21	3.439	A	0.9794
697.8	14.33	75.95	A	0.9794
696.7	14.35	70.76	A	0.9794
695.4	14.38	90.41	A	0.9794
689.8	14.5	3.268	A	0.9794
680.7	14.69	36	A	0.9794
677.2	14.77	3.937	A	0.9794
667	14.99	2.666	A	0.9794
658	15.2	30.96	A	0.9794
653.8	15.3	227.2	A	0.9794
644.7	15.51	9.668	A	0.9794
643.2	15.55	301	A	0.9794
628.7	15.9	3.623	A	0.9794
625.4	15.99	1.647	A	0.9794
620.1	16.13	17.51	A	0.9794
618	16.18	4.585	A	0.9794
605.1	16.53	11.34	A	0.9794
597.7	16.73	34.61	A	0.9794
586.3	17.06	234.4	A	0.9794
558	17.92	0.4558	A	0.9794
556.3	17.98	0.0744	A	0.9794
556.1	17.98	0.0662	A	0.9794
554.2	18.05	1.728	A	0.9794
550.5	18.17	19.76	A	0.9794
535.7	18.67	1.606	A	0.9794
531.5	18.81	53.27	A	0.9794
525.4	19.03	41.3	A	0.9794
504.2	19.83	0.5017	A	0.9794
490.2	20.4	1410	A	0.9794
478.4	20.9	315.2	A	0.9794
471.6	21.2	194.8	A	0.9794
470.7	21.25	1.423	A	0.9794
456	21.93	21.36	A	0.9794
451.8	22.13	0.7119	A	0.9794
435.5	22.96	16.48	A	0.9794
432.8	23.11	191.8	A	0.9794
431	23.2	9.91	A	0.9794
425.3	23.51	131.7	A	0.9794
417.4	23.96	4.095	A	0.9794
410.2	24.38	11.21	A	0.9794
408.5	24.48	24.42	A	0.9794
406.4	24.61	31.39	A	0.9794
403.4	24.79	48.41	A	0.9794
400.7	24.96	5.425	A	0.9794
382.7	26.13	8.083	A	0.9794
367.4	27.22	44.42	A	0.9794
356.4	28.06	363.5	A	0.9794
331.7	30.15	346.7	A	0.9794
328.1	30.48	4.671	A	0.9794
296.7	33.71	2431	A	0.9794
284.1	35.2	118.3	A	0.9794
277.4	36.04	95.37	A	0.9794
274.7	36.4	8.339	A	0.9794
265.6	37.65	5.489	A	0.9794
247.2	40.46	47.64	A	0.9794
222.8	44.88	149.9	A	0.9794
216.9	46.11	371.4	A	0.9794
205.1	48.75	9.46	A	0.9794
192.7	51.88	32.9	A	0.9794
169.7	58.92	88.5	A	0.9794
158.8	62.96	0.5026	A	0.9794
154.7	64.63	57.36	A	0.9794
148.1	67.5	0.6564	A	0.9794
139.5	71.69	10.59	A	0.9794
129.4	77.29	10.21	A	0.9794
111.1	89.98	0.0712	A	0.9794
104.7	95.54	4.946	A	0.9794
81.78	122.3	3.491	A	0.9794
76.81	130.2	2.221	A	0.9794
73.03	136.9	0.063	A	0.9794
69.59	143.7	4.145	A	0.9794
63.7	157	0.1409	A	0.9794
59.54	168	9.423	A	0.9794
41.69	239.9	0.0638	A	0.9794
38.33	260.9	6.748	A	0.9794
32.86	304.3	3.745	A	0.9794
31.9	313.5	9.498	A	0.9794
10.54	949.1	0.0315	A	0.9794
7.971	1255	0.0037	A	0.9794
4.556	2195	3.093	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