NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.183	8.489	A	0.9597
3133	3.192	14.86	A	0.9597
3122	3.203	16.01	A	0.9597
3112	3.213	46.74	A	0.9597
3112	3.213	39.23	A	0.9597
3111	3.214	30.06	A	0.9597
3110	3.215	41.46	A	0.9597
3110	3.216	28.44	A	0.9597
3109	3.216	23.67	A	0.9597
3097	3.229	15.22	A	0.9597
3096	3.23	3.064	A	0.9597
3094	3.232	0.9472	A	0.9597
3093	3.233	6.169	A	0.9597
3092	3.234	0.7818	A	0.9597
3092	3.235	7.641	A	0.9597
3090	3.237	10.48	A	0.9597
3089	3.237	0.0398	A	0.9597
3088	3.238	0.1698	A	0.9597
3083	3.243	6.624	A	0.9597
3073	3.254	29.37	A	0.9597
3073	3.254	47.76	A	0.9597
3064	3.263	37.07	A	0.9597
3064	3.264	32.57	A	0.9597
3063	3.265	21.98	A	0.9597
3062	3.265	7.487	A	0.9597
3062	3.265	0.8113	A	0.9597
3059	3.269	0.5861	A	0.9597
3059	3.269	0.8619	A	0.9597
1615	6.192	0.6038	A	0.9691
1615	6.193	0.3625	A	0.9691
1613	6.199	0.625	A	0.9691
1605	6.232	0.1609	A	0.9691
1604	6.236	1.111	A	0.9691
1602	6.241	10.24	A	0.9691
1599	6.253	1.987	A	0.9691
1599	6.254	18.1	A	0.9691
1598	6.257	1.989	A	0.9691
1597	6.264	5.13	A	0.9691
1591	6.284	17.55	A	0.9691
1591	6.287	2.651	A	0.9691
1586	6.303	8.937	A	0.9691
1584	6.314	2.281	A	0.9691
1580	6.327	0.6892	A	0.9691
1574	6.352	0.885	A	0.9691
1556	6.428	11.68	A	0.9691
1546	6.467	6.872	A	0.9691
1539	6.497	4.199	A	0.9691
1516	6.595	1.697	A	0.9691
1503	6.654	2.945	A	0.9691
1497	6.681	23.29	A	0.9691
1494	6.694	3.845	A	0.9691
1492	6.703	0.4445	A	0.9691
1484	6.738	14.88	A	0.9691
1482	6.747	0.5531	A	0.9691
1475	6.78	15.42	A	0.9691
1470	6.802	1.616	A	0.9691
1459	6.855	0.9744	A	0.9691
1457	6.862	9.964	A	0.9691
1448	6.905	31.81	A	0.9691
1442	6.933	39.91	A	0.9691
1431	6.987	15.55	A	0.9691
1417	7.059	2.17	A	0.9691
1412	7.08	9.995	A	0.9691
1396	7.164	12.1	A	0.9691
1395	7.171	0.2121	A	0.9691
1387	7.212	60.22	A	0.9691
1372	7.287	38.32	A	0.9691
1369	7.305	4.95	A	0.9691
1360	7.353	3.853	A	0.9691
1353	7.39	1.745	A	0.9691
1346	7.43	2.921	A	0.9691
1342	7.451	0.0807	A	0.9691
1340	7.462	1.866	A	0.9691
1337	7.48	0.1223	A	0.9691
1335	7.491	0.1446	A	0.9691
1332	7.507	0.0524	A	0.9691
1329	7.527	1.006	A	0.9691
1325	7.549	0.9344	A	0.9691
1321	7.57	0.8406	A	0.9691
1317	7.592	3.638	A	0.9691
1311	7.627	0.2893	A	0.9691
1308	7.647	2.078	A	0.9691
1303	7.675	2.893	A	0.9691
1296	7.714	0.4524	A	0.9691
1291	7.748	2.727	A	0.9691
1283	7.796	1.678	A	0.9691
1276	7.837	6.814	A	0.9691
1266	7.898	0.3102	A	0.9691
1264	7.909	3.426	A	0.9691
1262	7.921	1.934	A	0.9691
1260	7.938	0.3708	A	0.9691
1254	7.976	8.505	A	0.9691
1242	8.05	0.4399	A	0.9691
1238	8.074	3.113	A	0.9691
1231	8.125	0.627	A	0.9691
1223	8.174	2.598	A	0.9691
1215	8.229	2.561	A	0.9691
1209	8.272	1.3	A	0.9691
1206	8.291	1.916	A	0.9691
1198	8.35	0.1261	A	0.9691
1192	8.389	0.0423	A	0.9691
1174	8.517	1.722	A	0.9691
1170	8.544	0.8782	A	0.9691
1164	8.588	0.3513	A	0.9691
1157	8.641	0.144	A	0.9691
1153	8.676	1.666	A	0.9691
1147	8.719	0.7961	A	0.9691
1131	8.844	2.19	A	0.9691
1124	8.894	6.704	A	0.9691
1119	8.935	1.045	A	0.9691
1114	8.974	1.103	A	0.9691
1112	8.993	1.001	A	0.9691
1104	9.058	0.0562	A	0.9691
1099	9.098	0.113	A	0.9691
1093	9.149	0.3563	A	0.9691
1084	9.221	0.3938	A	0.9794
1079	9.268	3.766	A	0.9691
1076	9.296	0.1092	A	0.9794
1068	9.365	6.248	A	0.9794
1065	9.387	5.072	A	0.9794
1044	9.577	0.0929	A	0.9794
1028	9.727	0.0331	A	0.9794
1008	9.921	0.8172	A	0.9794
1007	9.933	0.9922	A	0.9794
997.8	10.02	0.1654	A	0.9794
991.2	10.09	1.142	A	0.9794
957.7	10.44	0.0149	A	0.9794
956.6	10.45	0.0144	A	0.9794
946.2	10.57	0.5164	A	0.9794
944.3	10.59	0.4258	A	0.9794
941.4	10.62	0.1838	A	0.9794
939.8	10.64	0.0594	A	0.9794
936	10.68	0.0749	A	0.9794
933.5	10.71	0.1969	A	0.9794
921	10.86	0.1376	A	0.9794
914.1	10.94	0.8768	A	0.9794
901.2	11.1	0.8429	A	0.9794
884	11.31	1.689	A	0.9794
880.8	11.35	0.0972	A	0.9794
878.5	11.38	0.368	A	0.9794
870.6	11.49	0.2576	A	0.9794
870.5	11.49	0.781	A	0.9794
865.1	11.56	1.655	A	0.9794
858.9	11.64	0.718	A	0.9794
852.6	11.73	1.747	A	0.9794
851.3	11.75	2.755	A	0.9794
846.4	11.82	2.616	A	0.9794
845.8	11.82	1.197	A	0.9794
845.6	11.83	1.103	A	0.9794
838.2	11.93	17.76	A	0.9794
834	11.99	3.783	A	0.9794
822.7	12.16	0.4055	A	0.9794
811.9	12.32	0.6391	A	0.9794
805.8	12.41	4.152	A	0.9794
804.1	12.44	6.461	A	0.9794
803.3	12.45	0.9577	A	0.9794
797.4	12.54	2.004	A	0.9794
796.6	12.55	0.7705	A	0.9794
785.8	12.73	51.52	A	0.9794
780.6	12.81	60.63	A	0.9794
764.7	13.08	23.5	A	0.9794
756.2	13.22	8.975	A	0.9794
754.6	13.25	35.43	A	0.9794
750.6	13.32	8.408	A	0.9794
750.4	13.33	44.66	A	0.9794
746.7	13.39	4.056	A	0.9794
744.1	13.44	40.73	A	0.9794
740.3	13.51	2.94	A	0.9794
735.6	13.59	0.1586	A	0.9794
734.2	13.62	1.269	A	0.9794
730.8	13.68	1.19	A	0.9794
730.6	13.69	0.6189	A	0.9794
723.1	13.83	0.1058	A	0.9794
715.1	13.98	0.4279	A	0.9794
706.5	14.15	1.407	A	0.9794
704.4	14.2	1.842	A	0.9794
697.5	14.34	0.8602	A	0.9794
693.1	14.43	0.4934	A	0.9794
689.6	14.5	0.1374	A	0.9794
672.1	14.88	0.3889	A	0.9794
658.4	15.19	0.7179	A	0.9794
654.4	15.28	0.929	A	0.9794
647.3	15.45	2.754	A	0.9794
644.1	15.53	0.1163	A	0.9794
635.4	15.74	2.51	A	0.9794
627.2	15.94	11.58	A	0.9794
623.6	16.04	2.299	A	0.9794
618.6	16.16	1.846	A	0.9794
618.1	16.18	1.181	A	0.9794
613.5	16.3	1.041	A	0.9794
610.2	16.39	0.203	A	0.9794
598.3	16.71	0.6375	A	0.9794
595.5	16.79	0.5508	A	0.9794
590.9	16.92	0.026	A	0.9794
582.2	17.18	0.4254	A	0.9794
569.5	17.56	4.738	A	0.9794
556.5	17.97	1.374	A	0.9794
553.3	18.07	1.691	A	0.9794
550.8	18.15	8.275	A	0.9794
537	18.62	0.8115	A	0.9794
530.6	18.85	3.973	A	0.9794
529.2	18.9	1.575	A	0.9794
522.8	19.13	0.4232	A	0.9794
516.7	19.35	3.83	A	0.9794
504.7	19.81	6.492	A	0.9794
491.9	20.33	0.2303	A	0.9794
486.4	20.56	1.631	A	0.9794
478.9	20.88	0.1191	A	0.9794
475	21.05	0.1265	A	0.9794
473.9	21.1	0.995	A	0.9794
471	21.23	0.1952	A	0.9794
463.4	21.58	1.03	A	0.9794
461.9	21.65	0.461	A	0.9794
444.8	22.48	1.476	A	0.9794
442.5	22.6	0.1266	A	0.9794
439.2	22.77	0.1407	A	0.9794
422.9	23.65	0.7944	A	0.9794
420.1	23.8	0.6843	A	0.9794
409.9	24.39	0.2225	A	0.9794
405.9	24.63	1.026	A	0.9794
375.2	26.65	0.4783	A	0.9794
365.6	27.35	1.068	A	0.9794
343.3	29.13	0.0387	A	0.9794
332.5	30.08	0.202	A	0.9794
330.5	30.26	0.2516	A	0.9794
323.5	30.92	0.1096	A	0.9794
313.4	31.91	0.1991	A	0.9794
310.6	32.19	0.4418	A	0.9794
308.9	32.37	0.5447	A	0.9794
307	32.57	0.1638	A	0.9794
304.2	32.88	0.0314	A	0.9794
297.9	33.57	0.174	A	0.9794
291.8	34.27	0.2409	A	0.9794
267.7	37.36	0.1747	A	0.9794
254	39.37	0.2377	A	0.9794
228	43.86	0.014	A	0.9794
214.8	46.56	0.1492	A	0.9794
201	49.75	0.1777	A	0.9794
186.9	53.5	0.065	A	0.9794
181	55.24	0.4675	A	0.9794
158.6	63.06	0.0496	A	0.9794
143.3	69.78	1.035	A	0.9794
128.2	77.98	0.1395	A	0.9794
123.2	81.14	0.4253	A	0.9794
114	87.75	0.0441	A	0.9794
113.4	88.18	0.0363	A	0.9794
109	91.71	1.286	A	0.9794
107.3	93.17	0.405	A	0.9794
91.44	109.4	0.1931	A	0.9794
72.5	137.9	0.1394	A	0.9794
66	151.5	0.0386	A	0.9794
50.04	199.9	0.1835	A	0.9794
42.93	232.9	0.1472	A	0.9794
28.28	353.6	0.0387	A	0.9794
19.59	510.5	0.0058	A	0.9794
14.91	670.5	0.0096	A	0.9794
9.197	1087	0.0052	A	0.9794
7.116	1405	0.0039	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