NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3101	3.225	5.039	A	0.9597
3091	3.235	8.869	A	0.9597
3089	3.237	23.99	A	0.9597
3089	3.237	26.35	A	0.9597
3089	3.237	2.903	A	0.9597
3089	3.237	0.2701	A	0.9597
3088	3.239	6.389	A	0.9597
3077	3.25	7.646	A	0.9597
3076	3.251	0.1024	A	0.9597
3076	3.251	0.1095	A	0.9597
3076	3.251	0.1797	A	0.9597
3075	3.252	0.6574	A	0.9597
3074	3.253	1.101	A	0.9597
3072	3.256	5.791	A	0.9597
3071	3.256	3.292	A	0.9597
3071	3.256	4.584	A	0.9597
3070	3.257	1.902	A	0.9597
3070	3.258	2.169	A	0.9597
3055	3.273	5.42	A	0.9597
3045	3.284	52.03	A	0.9597
3035	3.295	8.901	A	0.9597
3017	3.314	52.89	A	0.9597
2956	3.383	1.185	A	0.9597
2913	3.433	26.87	A	0.9597
1605	6.231	429.9	A	0.9691
1603	6.238	52.43	A	0.9691
1590	6.29	358	A	0.9691
1586	6.305	1966	A	0.9691
1583	6.317	43.17	A	0.9691
1582	6.322	442.7	A	0.9691
1577	6.341	389.9	A	0.9691
1575	6.349	379.4	A	0.9691
1570	6.37	258.2	A	0.9691
1565	6.388	1435	A	0.9691
1558	6.42	143.5	A	0.9691
1553	6.44	1527	A	0.9691
1550	6.45	105.6	A	0.9691
1542	6.484	69.47	A	0.9691
1539	6.498	20.72	A	0.9691
1527	6.547	501.9	A	0.9691
1509	6.626	0.0722	A	0.9691
1503	6.653	347.4	A	0.9691
1497	6.681	269.7	A	0.9691
1485	6.734	223	A	0.9691
1482	6.746	315.5	A	0.9691
1475	6.78	69.75	A	0.9691
1466	6.822	41.01	A	0.9691
1462	6.84	3.423	A	0.9691
1459	6.852	13.08	A	0.9691
1457	6.864	2.675	A	0.9691
1455	6.873	421.3	A	0.9691
1448	6.904	408.4	A	0.9691
1445	6.919	77.6	A	0.9691
1443	6.932	12.51	A	0.9691
1437	6.959	214.8	A	0.9691
1429	6.999	11.83	A	0.9691
1422	7.03	18	A	0.9691
1416	7.061	28.72	A	0.9691
1407	7.106	0.5225	A	0.9691
1405	7.117	12.62	A	0.9691
1402	7.131	11.18	A	0.9691
1398	7.152	45.32	A	0.9691
1397	7.16	15.52	A	0.9691
1393	7.178	64.62	A	0.9691
1393	7.18	4.49	A	0.9691
1390	7.195	15.12	A	0.9691
1385	7.222	6.791	A	0.9691
1384	7.224	11.92	A	0.9691
1381	7.239	5.424	A	0.9691
1374	7.277	48.52	A	0.9691
1371	7.296	16.47	A	0.9691
1363	7.337	248.5	A	0.9691
1362	7.341	229.3	A	0.9691
1357	7.371	289	A	0.9691
1345	7.436	166.8	A	0.9691
1342	7.454	557.1	A	0.9691
1335	7.493	58.93	A	0.9691
1316	7.597	18.87	A	0.9691
1313	7.617	149.9	A	0.9691
1310	7.636	32.32	A	0.9691
1307	7.654	12.84	A	0.9691
1294	7.727	250.9	A	0.9691
1288	7.766	696.1	A	0.9691
1283	7.791	191.2	A	0.9691
1278	7.823	73.57	A	0.9691
1276	7.838	20.75	A	0.9691
1270	7.876	643.6	A	0.9691
1262	7.923	280.3	A	0.9691
1258	7.951	117.4	A	0.9691
1251	7.993	489.8	A	0.9691
1246	8.028	95.66	A	0.9691
1237	8.084	1280	A	0.9691
1223	8.178	2.829	A	0.9691
1211	8.26	46.79	A	0.9691
1201	8.326	231	A	0.9691
1194	8.373	5.141	A	0.9691
1192	8.39	266.1	A	0.9691
1184	8.443	226.2	A	0.9691
1181	8.467	257.5	A	0.9691
1171	8.537	11.08	A	0.9691
1170	8.544	110.8	A	0.9691
1159	8.629	19.93	A	0.9691
1155	8.658	21.97	A	0.9691
1147	8.715	348.8	A	0.9691
1141	8.766	47.84	A	0.9691
1121	8.92	13.36	A	0.9691
1114	8.976	35.76	A	0.9691
1106	9.039	0.435	A	0.9691
1100	9.087	23	A	0.9691
1092	9.162	3.318	A	0.9691
1066	9.38	1.704	A	0.9794
1042	9.595	1.078	A	0.9794
1038	9.634	4.668	A	0.9794
1021	9.794	5.439	A	0.9794
1005	9.949	63.77	A	0.9794
997.3	10.03	31.16	A	0.9794
990.2	10.1	5.867	A	0.9794
988.1	10.12	4.004	A	0.9794
985.2	10.15	14.86	A	0.9794
980.6	10.2	0.0032	A	0.9794
978	10.22	0.0188	A	0.9794
975.5	10.25	0.0004	A	0.9794
973.7	10.27	0.242	A	0.9794
971.8	10.29	0.3135	A	0.9794
951.6	10.51	2.299	A	0.9794
927.9	10.78	24.26	A	0.9794
925	10.81	201.7	A	0.9794
917.9	10.89	155.6	A	0.9794
915.2	10.93	3.122	A	0.9794
910.2	10.99	6.416	A	0.9794
904.2	11.06	3.719	A	0.9794
897.8	11.14	4.588	A	0.9794
892.6	11.2	12.79	A	0.9794
886.3	11.28	6.762	A	0.9794
876.1	11.41	0.7362	A	0.9794
862.9	11.59	0.4271	A	0.9794
851.1	11.75	0.1219	A	0.9794
833.3	12	1.369	A	0.9794
830.8	12.04	0.3265	A	0.9794
830.5	12.04	1.943	A	0.9794
829.2	12.06	16.04	A	0.9794
822.2	12.16	0.3577	A	0.9794
820.1	12.19	13.8	A	0.9794
819	12.21	0.3296	A	0.9794
812.1	12.31	4.191	A	0.9794
804.5	12.43	2.487	A	0.9794
802.3	12.46	5.84	A	0.9794
797.2	12.54	34.27	A	0.9794
796.2	12.56	1.092	A	0.9794
750	13.33	11.86	A	0.9794
745.5	13.41	3.641	A	0.9794
740.9	13.5	0.2972	A	0.9794
738.3	13.54	0.4867	A	0.9794
733.4	13.64	0.0049	A	0.9794
732.2	13.66	0.0509	A	0.9794
730.4	13.69	0.0143	A	0.9794
727.5	13.74	0.0102	A	0.9794
722.5	13.84	0.4582	A	0.9794
707.4	14.14	0.6055	A	0.9794
703.4	14.22	9.376	A	0.9794
683.2	14.64	0.7317	A	0.9794
677.2	14.77	0.4725	A	0.9794
654.8	15.27	0.8592	A	0.9794
646.7	15.46	1.939	A	0.9794
645.8	15.49	0.2257	A	0.9794
645.3	15.5	0.4346	A	0.9794
643.6	15.54	0.5261	A	0.9794
628	15.92	8.09	A	0.9794
624.9	16	4.326	A	0.9794
620.9	16.11	0.3266	A	0.9794
615.6	16.24	0.0317	A	0.9794
607.8	16.45	0.0919	A	0.9794
600.4	16.66	0.9394	A	0.9794
598	16.72	0.061	A	0.9794
596.1	16.78	0.2548	A	0.9794
591.6	16.9	0.492	A	0.9794
590.6	16.93	3.969	A	0.9794
581.6	17.19	0.152	A	0.9794
578.6	17.28	0.0934	A	0.9794
577.3	17.32	0.5299	A	0.9794
575.4	17.38	1.496	A	0.9794
564.4	17.72	4.64	A	0.9794
563.3	17.75	1.378	A	0.9794
559	17.89	8.437	A	0.9794
556.4	17.97	3.893	A	0.9794
547.9	18.25	8.741	A	0.9794
543.6	18.39	0.3946	A	0.9794
531.4	18.82	7.845	A	0.9794
524.4	19.07	0.1625	A	0.9794
523	19.12	0.0756	A	0.9794
506.3	19.75	1.031	A	0.9794
496.2	20.16	3.236	A	0.9794
489.7	20.42	0.1857	A	0.9794
487.2	20.53	0.1977	A	0.9794
482.3	20.73	4.593	A	0.9794
468.6	21.34	4.254	A	0.9794
461.3	21.68	1.058	A	0.9794
446.9	22.38	0.0139	A	0.9794
436.9	22.89	0.0287	A	0.9794
420.5	23.78	17.2	A	0.9794
399.4	25.04	0.3023	A	0.9794
392.2	25.5	0.9823	A	0.9794
387.4	25.82	5.955	A	0.9794
384	26.04	0.0507	A	0.9794
379.8	26.33	0.0263	A	0.9794
371.8	26.9	0.1449	A	0.9794
370.1	27.02	0.4947	A	0.9794
361.7	27.65	3.908	A	0.9794
360.1	27.77	4.434	A	0.9794
347.1	28.81	0.0942	A	0.9794
344.4	29.04	2.582	A	0.9794
328.1	30.48	2.683	A	0.9794
321.4	31.12	0.9153	A	0.9794
303.5	32.95	0.1597	A	0.9794
296.3	33.75	6.386	A	0.9794
290.6	34.41	0.1874	A	0.9794
287.7	34.76	1.774	A	0.9794
276.6	36.15	6.485	A	0.9794
271	36.9	1.752	A	0.9794
266.2	37.57	0.3754	A	0.9794
260.2	38.43	2.032	A	0.9794
247.9	40.35	1.994	A	0.9794
240.3	41.62	2.077	A	0.9794
230.2	43.45	1.004	A	0.9794
228	43.85	2.076	A	0.9794
219.7	45.51	0.4358	A	0.9794
212.5	47.06	0.2663	A	0.9794
181.9	54.96	0.4319	A	0.9794
177.4	56.36	0.3828	A	0.9794
165.1	60.58	0.2823	A	0.9794
149.1	67.07	2.307	A	0.9794
142.6	70.14	0.4154	A	0.9794
132.9	75.25	0.1678	A	0.9794
127.4	78.48	0.0061	A	0.9794
105.9	94.42	0.2816	A	0.9794
96.29	103.9	0.856	A	0.9794
73.36	136.3	0.285	A	0.9794
54.51	183.4	4.36	A	0.9794
50.47	198.1	2.064	A	0.9794
42.71	234.1	0.2847	A	0.9794
39.63	252.3	0.0719	A	0.9794
36.91	270.9	1.979	A	0.9794
15.09	662.8	0.8927	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