NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	11.37	A	0.9597
3143	3.181	16.15	A	0.9597
3142	3.183	12.81	A	0.9597
3113	3.212	50.67	A	0.9597
3111	3.215	23.63	A	0.9597
3110	3.215	36.41	A	0.9597
3109	3.216	46.47	A	0.9597
3099	3.226	10.97	A	0.9597
3097	3.228	11.13	A	0.9597
3096	3.23	12.77	A	0.9597
3095	3.231	7.919	A	0.9597
3094	3.232	3.02	A	0.9597
3092	3.234	6.432	A	0.9597
3092	3.234	16.6	A	0.9597
3090	3.237	0.6001	A	0.9597
3089	3.237	6.445	A	0.9597
3084	3.243	8.518	A	0.9597
3073	3.254	18.27	A	0.9597
3073	3.254	49.19	A	0.9597
3073	3.254	50.47	A	0.9597
3064	3.264	34.26	A	0.9597
3063	3.265	18.25	A	0.9597
3063	3.265	7.782	A	0.9597
3059	3.269	1.643	A	0.9597
3059	3.269	0.5604	A	0.9597
3059	3.269	0.5707	A	0.9597
1615	6.191	0.0471	A	0.9691
1615	6.192	0.6782	A	0.9691
1615	6.193	1.626	A	0.9691
1607	6.221	4.562	A	0.9691
1603	6.237	6.665	A	0.9691
1602	6.243	14.31	A	0.9691
1600	6.25	9.734	A	0.9691
1599	6.253	14.59	A	0.9691
1597	6.264	0.088	A	0.9691
1593	6.276	1.028	A	0.9691
1590	6.29	11.97	A	0.9691
1587	6.299	3.479	A	0.9691
1584	6.313	4.126	A	0.9691
1580	6.329	0.5345	A	0.9691
1579	6.332	0.2442	A	0.9691
1563	6.397	2.082	A	0.9691
1544	6.476	0.3525	A	0.9691
1539	6.497	3.693	A	0.9691
1527	6.548	4.099	A	0.9691
1521	6.573	15.78	A	0.9691
1505	6.646	2.723	A	0.9691
1499	6.672	1.048	A	0.9691
1492	6.703	8.731	A	0.9691
1485	6.733	8.946	A	0.9691
1482	6.75	0.8567	A	0.9691
1478	6.765	9.691	A	0.9691
1471	6.799	11.2	A	0.9691
1463	6.836	17.51	A	0.9691
1457	6.861	8.281	A	0.9691
1453	6.884	5.265	A	0.9691
1449	6.899	9.14	A	0.9691
1437	6.958	11.85	A	0.9691
1425	7.02	2.333	A	0.9691
1421	7.038	3.107	A	0.9691
1412	7.082	15.86	A	0.9691
1398	7.151	5.079	A	0.9691
1387	7.209	45.53	A	0.9691
1381	7.239	0.1549	A	0.9691
1377	7.263	40.16	A	0.9691
1375	7.27	5.013	A	0.9691
1368	7.308	0.8159	A	0.9691
1366	7.319	0.7723	A	0.9691
1355	7.378	10.63	A	0.9691
1354	7.384	2.952	A	0.9691
1345	7.437	8.312	A	0.9691
1340	7.46	0.3739	A	0.9691
1337	7.479	1.523	A	0.9691
1335	7.489	3.022	A	0.9691
1331	7.515	0.1699	A	0.9691
1329	7.524	9.381	A	0.9691
1322	7.565	0.0181	A	0.9691
1320	7.576	0.6225	A	0.9691
1315	7.602	1.483	A	0.9691
1310	7.634	1.969	A	0.9691
1302	7.68	2.844	A	0.9691
1298	7.706	0.5153	A	0.9691
1296	7.715	4.829	A	0.9691
1280	7.814	1.651	A	0.9691
1277	7.83	0.4999	A	0.9691
1269	7.878	2.461	A	0.9691
1265	7.908	3.555	A	0.9691
1258	7.952	0.5261	A	0.9691
1253	7.979	3.718	A	0.9691
1249	8.007	1.076	A	0.9691
1243	8.046	0.4912	A	0.9691
1236	8.091	1.321	A	0.9691
1233	8.113	1.618	A	0.9691
1218	8.208	0.1381	A	0.9691
1211	8.258	0.6145	A	0.9691
1201	8.324	0.7466	A	0.9691
1195	8.368	0.3987	A	0.9691
1188	8.417	1.593	A	0.9691
1180	8.475	3.357	A	0.9691
1174	8.52	5.822	A	0.9691
1170	8.548	1.748	A	0.9691
1168	8.563	0.9202	A	0.9691
1158	8.638	0.0463	A	0.9691
1145	8.735	0.2644	A	0.9691
1137	8.796	0.5677	A	0.9691
1135	8.813	4.132	A	0.9691
1122	8.914	3.685	A	0.9691
1114	8.978	1.546	A	0.9691
1108	9.024	0.0409	A	0.9691
1102	9.075	2.348	A	0.9691
1093	9.147	0.6555	A	0.9691
1087	9.203	2.497	A	0.9691
1082	9.243	0.2995	A	0.9794
1074	9.312	2.77	A	0.9794
1070	9.342	7.351	A	0.9794
1065	9.387	3.706	A	0.9794
1058	9.45	0.0693	A	0.9794
1047	9.551	2.064	A	0.9794
1038	9.633	2.705	A	0.9794
1007	9.926	1.036	A	0.9794
1007	9.927	0.1619	A	0.9794
989.7	10.1	0.0789	A	0.9794
957.2	10.45	0.0049	A	0.9794
956.2	10.46	0.0035	A	0.9794
955.9	10.46	0.0111	A	0.9794
943.3	10.6	0.5125	A	0.9794
941.9	10.62	0.1636	A	0.9794
938.7	10.65	0.3131	A	0.9794
933.7	10.71	0.0375	A	0.9794
920	10.87	0.3978	A	0.9794
915.7	10.92	0.2756	A	0.9794
914	10.94	0.8921	A	0.9794
912.6	10.96	0.7826	A	0.9794
905.1	11.05	0.6876	A	0.9794
897.3	11.14	0.5357	A	0.9794
878.2	11.39	1.562	A	0.9794
876.8	11.4	0.3539	A	0.9794
869.1	11.51	0.4677	A	0.9794
858.7	11.65	0.4093	A	0.9794
853.8	11.71	0.1024	A	0.9794
850	11.76	0.1995	A	0.9794
846.1	11.82	0.4	A	0.9794
844.6	11.84	2.866	A	0.9794
844.1	11.85	0.0816	A	0.9794
818.1	12.22	2.013	A	0.9794
811	12.33	4.388	A	0.9794
810.4	12.34	6.07	A	0.9794
806.2	12.4	2.252	A	0.9794
804.6	12.43	20.36	A	0.9794
801.1	12.48	39.08	A	0.9794
797.6	12.54	0.8609	A	0.9794
790.7	12.65	25.66	A	0.9794
784.6	12.75	6.759	A	0.9794
781.3	12.8	36.68	A	0.9794
767.1	13.04	0.2155	A	0.9794
760.7	13.15	0.6478	A	0.9794
755.7	13.23	11.82	A	0.9794
753.2	13.28	23.83	A	0.9794
752.1	13.3	71.15	A	0.9794
748.8	13.35	13.52	A	0.9794
741.8	13.48	21.79	A	0.9794
737.2	13.56	0.5338	A	0.9794
729.9	13.7	1.433	A	0.9794
728.2	13.73	1.076	A	0.9794
725.7	13.78	1.412	A	0.9794
724.1	13.81	0.3484	A	0.9794
712.8	14.03	4.466	A	0.9794
709.3	14.1	1.576	A	0.9794
704.9	14.19	0.2429	A	0.9794
699.4	14.3	0.263	A	0.9794
693.7	14.41	0.1674	A	0.9794
684.4	14.61	1.39	A	0.9794
681.3	14.68	0.1674	A	0.9794
676.3	14.79	1.298	A	0.9794
666.9	15	3.275	A	0.9794
665.9	15.02	0.8295	A	0.9794
657	15.22	5.259	A	0.9794
654.4	15.28	0.3179	A	0.9794
638.1	15.67	15	A	0.9794
635.6	15.73	0.3503	A	0.9794
628.8	15.9	1.352	A	0.9794
626.6	15.96	1.329	A	0.9794
625.8	15.98	2.872	A	0.9794
617.9	16.18	0.3853	A	0.9794
612.2	16.33	1.434	A	0.9794
603.9	16.56	1.389	A	0.9794
598.1	16.72	1.346	A	0.9794
591.5	16.91	1.133	A	0.9794
590.4	16.94	5.376	A	0.9794
584	17.12	0.9	A	0.9794
580.1	17.24	0.1379	A	0.9794
568.3	17.6	6.005	A	0.9794
556.3	17.98	0.2888	A	0.9794
551.6	18.13	5.452	A	0.9794
543.5	18.4	0.4922	A	0.9794
542.7	18.43	0.8864	A	0.9794
540.1	18.52	0.9923	A	0.9794
533.6	18.74	3.65	A	0.9794
531.1	18.83	0.0624	A	0.9794
523.8	19.09	0.4504	A	0.9794
503.3	19.87	0.1704	A	0.9794
496	20.16	2.06	A	0.9794
487.8	20.5	0.2373	A	0.9794
480.9	20.8	1.324	A	0.9794
473.3	21.13	0.0902	A	0.9794
469.3	21.31	0.8446	A	0.9794
465.6	21.48	1.697	A	0.9794
457.1	21.88	2.414	A	0.9794
453.9	22.03	0.8992	A	0.9794
441.2	22.66	0.1859	A	0.9794
439.3	22.76	0.2124	A	0.9794
423.6	23.6	1.594	A	0.9794
418.1	23.92	0.6975	A	0.9794
404.4	24.73	0.2431	A	0.9794
390.5	25.61	0.2208	A	0.9794
385.1	25.97	0.1143	A	0.9794
370	27.03	0.0943	A	0.9794
358.8	27.87	0.0562	A	0.9794
338.2	29.57	0.1682	A	0.9794
333	30.03	0.9395	A	0.9794
327.4	30.54	0.4662	A	0.9794
318.2	31.43	0.1944	A	0.9794
310	32.26	0.0347	A	0.9794
309.6	32.3	0.046	A	0.9794
297.6	33.6	0.0112	A	0.9794
295.4	33.85	0.1094	A	0.9794
283.1	35.32	0.0085	A	0.9794
268.8	37.21	0.2645	A	0.9794
261	38.31	0.0947	A	0.9794
251.5	39.76	0.1809	A	0.9794
232.2	43.07	0.286	A	0.9794
204.1	49	0.0293	A	0.9794
194	51.54	0.4151	A	0.9794
180.3	55.46	0.0467	A	0.9794
170.3	58.72	0.1085	A	0.9794
162.9	61.39	0.4232	A	0.9794
145.1	68.93	0.0604	A	0.9794
139.4	71.73	0.0588	A	0.9794
132.7	75.38	0.1286	A	0.9794
122.4	81.67	0.0177	A	0.9794
109.7	91.15	0.3724	A	0.9794
93.92	106.5	0.5141	A	0.9794
87.58	114.2	0.5231	A	0.9794
82.16	121.7	0.0665	A	0.9794
68.21	146.6	0.0705	A	0.9794
63.83	156.7	0.1807	A	0.9794
55.22	181.1	0.0195	A	0.9794
45.88	217.9	0.4455	A	0.9794
21.58	463.4	0.0616	A	0.9794
12.12	824.9	0.0005	A	0.9794
6.414	1559	0.0014	A	0.9794
4.269	2343	0.0004	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