NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3073	3.254	30.66	A	0.9597
3069	3.259	47.2	A	0.9597
3068	3.259	104.7	A	0.9597
3068	3.26	134.5	A	0.9597
3067	3.26	23.82	A	0.9597
3067	3.26	0.0691	A	0.9597
3054	3.274	13.25	A	0.9597
3054	3.274	3.791	A	0.9597
3052	3.277	2.906	A	0.9597
3052	3.277	3.456	A	0.9597
3051	3.277	20.25	A	0.9597
3050	3.278	11.81	A	0.9597
3050	3.279	1.878	A	0.9597
3048	3.28	8.408	A	0.9597
3048	3.281	17.3	A	0.9597
3047	3.282	5.1	A	0.9597
3047	3.282	0.3974	A	0.9597
1629	6.138	5.274	A	0.9691
1623	6.162	21.37	A	0.9691
1616	6.188	15.09	A	0.9691
1610	6.211	0.9811	A	0.9691
1605	6.229	1.088	A	0.9691
1603	6.238	1.266	A	0.9691
1597	6.26	1.251	A	0.9691
1593	6.278	1.014	A	0.9691
1585	6.308	3.013	A	0.9691
1578	6.337	0.0888	A	0.9691
1573	6.357	1.232	A	0.9691
1556	6.426	0.0888	A	0.9691
1545	6.473	0.5348	A	0.9691
1517	6.593	3.374	A	0.9691
1512	6.614	1.665	A	0.9691
1503	6.654	4.436	A	0.9691
1494	6.693	0.0005	A	0.9691
1487	6.725	0.4546	A	0.9691
1482	6.748	0.7644	A	0.9691
1478	6.767	0.4273	A	0.9691
1470	6.801	1.043	A	0.9691
1460	6.85	0.3514	A	0.9691
1459	6.856	0.2457	A	0.9691
1455	6.872	1.419	A	0.9691
1451	6.892	1.65	A	0.9691
1432	6.985	0.4572	A	0.9691
1426	7.014	0.1694	A	0.9691
1421	7.039	0.1137	A	0.9691
1410	7.091	0.1968	A	0.9691
1408	7.104	0.556	A	0.9691
1402	7.131	0.1415	A	0.9691
1401	7.139	0.3327	A	0.9691
1397	7.16	0.3297	A	0.9691
1396	7.162	1.051	A	0.9691
1390	7.195	1.5	A	0.9691
1389	7.198	2.934	A	0.9691
1386	7.217	1.442	A	0.9691
1380	7.245	0.9971	A	0.9691
1369	7.306	1.646	A	0.9691
1362	7.343	0.9149	A	0.9691
1359	7.357	4.152	A	0.9691
1355	7.378	1.534	A	0.9691
1349	7.411	0.4109	A	0.9691
1337	7.48	0.2054	A	0.9691
1326	7.54	0.7621	A	0.9691
1314	7.611	2.874	A	0.9691
1305	7.66	0.3427	A	0.9691
1296	7.718	8.813	A	0.9691
1287	7.77	8.647	A	0.9691
1285	7.783	15.44	A	0.9691
1275	7.841	9.226	A	0.9691
1270	7.872	7.022	A	0.9691
1268	7.884	13.95	A	0.9691
1259	7.944	2.393	A	0.9691
1243	8.044	0.3819	A	0.9691
1238	8.08	4.755	A	0.9691
1214	8.237	0.258	A	0.9691
1204	8.307	0.227	A	0.9691
1195	8.367	1.78	A	0.9691
1193	8.38	0.5892	A	0.9691
1183	8.456	0.6969	A	0.9691
1175	8.51	2.409	A	0.9691
1172	8.533	5.712	A	0.9691
1157	8.645	15.73	A	0.9691
1155	8.658	3.194	A	0.9691
1148	8.708	3.005	A	0.9691
1145	8.736	0.2326	A	0.9691
1131	8.844	0.3668	A	0.9691
1122	8.912	0.1767	A	0.9691
1113	8.986	0.5241	A	0.9691
1097	9.114	0.0688	A	0.9691
1088	9.194	0.5144	A	0.9691
1056	9.47	2.249	A	0.9794
1052	9.504	2.924	A	0.9794
1020	9.805	3.321	A	0.9794
993.9	10.06	0.4236	A	0.9794
991	10.09	0.7278	A	0.9794
983.7	10.17	1.672	A	0.9794
982	10.18	0.4101	A	0.9794
956	10.46	0.0004	A	0.9794
954.6	10.48	0.0003	A	0.9794
953.1	10.49	0.0014	A	0.9794
950.4	10.52	0.0002	A	0.9794
948.1	10.55	0.0536	A	0.9794
941.6	10.62	0.2739	A	0.9794
891.5	11.22	2.769	A	0.9794
887.9	11.26	131.9	A	0.9794
883	11.33	0.0288	A	0.9794
876.2	11.41	17.23	A	0.9794
873.1	11.45	1.622	A	0.9794
870.3	11.49	0.0059	A	0.9794
848.4	11.79	10.51	A	0.9794
847.7	11.8	0.6924	A	0.9794
841.9	11.88	24.65	A	0.9794
835.6	11.97	4.774	A	0.9794
830.3	12.04	1.062	A	0.9794
824.9	12.12	2.132	A	0.9794
816.1	12.25	1.615	A	0.9794
814.9	12.27	1.267	A	0.9794
805	12.42	0.144	A	0.9794
794.6	12.59	2.066	A	0.9794
786.5	12.71	1.814	A	0.9794
782.4	12.78	0.1369	A	0.9794
780.6	12.81	15.59	A	0.9794
771.2	12.97	0.0277	A	0.9794
761.3	13.14	0.5855	A	0.9794
748.1	13.37	0.1119	A	0.9794
747	13.39	0.0033	A	0.9794
746.4	13.4	0.137	A	0.9794
744.1	13.44	0.0091	A	0.9794
740.8	13.5	0.139	A	0.9794
736.4	13.58	1.456	A	0.9794
721.5	13.86	0.0593	A	0.9794
712.5	14.03	11.93	A	0.9794
704.3	14.2	1.029	A	0.9794
683.7	14.63	0.1064	A	0.9794
673.7	14.84	0.0661	A	0.9794
668.2	14.97	0.4864	A	0.9794
646.4	15.47	2.78	A	0.9794
644.7	15.51	0.2421	A	0.9794
640.2	15.62	2.554	A	0.9794
623.4	16.04	0.1032	A	0.9794
619.6	16.14	0.3948	A	0.9794
617.9	16.18	0.023	A	0.9794
616.6	16.22	1.716	A	0.9794
615.4	16.25	0.0513	A	0.9794
604.1	16.55	0	A	0.9794
601.9	16.61	0.0146	A	0.9794
598.4	16.71	0.357	A	0.9794
596.1	16.78	0.3469	A	0.9794
593.6	16.85	0.1252	A	0.9794
589.4	16.97	0.0505	A	0.9794
572.8	17.46	10.4	A	0.9794
571.4	17.5	0.2151	A	0.9794
569.2	17.57	0.4425	A	0.9794
566.7	17.65	1.964	A	0.9794
562.6	17.77	0.1631	A	0.9794
548.2	18.24	0.743	A	0.9794
544.2	18.38	0.29	A	0.9794
542.8	18.42	2.084	A	0.9794
525.1	19.04	0.947	A	0.9794
516.7	19.35	0.3983	A	0.9794
515.4	19.4	0.0529	A	0.9794
497.2	20.11	0.4	A	0.9794
492	20.32	2.458	A	0.9794
485.6	20.59	0.3728	A	0.9794
467.3	21.4	0.931	A	0.9794
465.3	21.49	0.4657	A	0.9794
460.1	21.73	0.0732	A	0.9794
450.3	22.21	0.1658	A	0.9794
448.2	22.31	0.011	A	0.9794
441.5	22.65	0.1236	A	0.9794
399.4	25.04	0.276	A	0.9794
390.7	25.59	0.0004	A	0.9794
385	25.98	0.1462	A	0.9794
384.4	26.02	0.0018	A	0.9794
380.5	26.28	0.1794	A	0.9794
376.3	26.58	0.0538	A	0.9794
369.6	27.05	0.0003	A	0.9794
359.7	27.8	0.9172	A	0.9794
346.1	28.9	0.4639	A	0.9794
343	29.15	0.0788	A	0.9794
326.3	30.64	0.218	A	0.9794
320.5	31.2	0.6511	A	0.9794
297.4	33.62	0.1016	A	0.9794
286.2	34.94	0.603	A	0.9794
279.7	35.76	4.495	A	0.9794
270.2	37.01	1.443	A	0.9794
256.9	38.92	0.1103	A	0.9794
249.3	40.11	0.0801	A	0.9794
232.7	42.97	1.908	A	0.9794
231.1	43.28	0.23	A	0.9794
227.7	43.91	2.661	A	0.9794
216.3	46.23	0.5306	A	0.9794
204.2	48.98	0.0637	A	0.9794
170.7	58.58	0.0965	A	0.9794
135.7	73.68	0.0237	A	0.9794
134.2	74.53	0.0003	A	0.9794
130.6	76.59	0.0021	A	0.9794
91.94	108.8	0.0149	A	0.9794
82.21	121.6	0.082	A	0.9794
57.99	172.4	1.664	A	0.9794
41.25	242.4	0.1015	A	0.9794
36.91	271	0.0008	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