NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.182	9.178	A	0.9597
3131	3.193	14.65	A	0.9597
3122	3.203	13.45	A	0.9597
3113	3.213	51.73	A	0.9597
3111	3.215	35.61	A	0.9597
3110	3.216	28.32	A	0.9597
3109	3.216	24.41	A	0.9597
3109	3.217	37.38	A	0.9597
3097	3.229	14.35	A	0.9597
3095	3.231	2.66	A	0.9597
3094	3.232	7.208	A	0.9597
3093	3.233	9.527	A	0.9597
3092	3.234	3.151	A	0.9597
3090	3.236	3.887	A	0.9597
3090	3.237	4.228	A	0.9597
3089	3.238	0.3237	A	0.9597
3088	3.238	4.641	A	0.9597
3073	3.254	34.93	A	0.9597
3073	3.254	41.94	A	0.9597
3064	3.263	37.67	A	0.9597
3063	3.264	9.346	A	0.9597
3063	3.265	34.43	A	0.9597
3063	3.265	10.91	A	0.9597
3062	3.266	0.7255	A	0.9597
3059	3.269	0.6372	A	0.9597
3059	3.27	0.5632	A	0.9597
1616	6.189	0.5895	A	0.9691
1615	6.192	0.351	A	0.9691
1612	6.203	0.9619	A	0.9691
1604	6.233	0.6718	A	0.9691
1603	6.239	1.829	A	0.9691
1600	6.249	18.49	A	0.9691
1599	6.254	13.09	A	0.9691
1598	6.256	4.547	A	0.9691
1596	6.264	2.445	A	0.9691
1591	6.285	7.99	A	0.9691
1591	6.287	0.5607	A	0.9691
1586	6.304	3.845	A	0.9691
1585	6.309	9.397	A	0.9691
1581	6.327	0.4046	A	0.9691
1565	6.389	0.5281	A	0.9691
1552	6.445	30.26	A	0.9691
1539	6.496	3.486	A	0.9691
1519	6.584	0.3078	A	0.9691
1500	6.669	8.922	A	0.9691
1495	6.688	3.009	A	0.9691
1494	6.694	2.696	A	0.9691
1493	6.696	0.7838	A	0.9691
1479	6.76	8.002	A	0.9691
1477	6.769	0.6597	A	0.9691
1475	6.781	16.24	A	0.9691
1465	6.827	3.829	A	0.9691
1458	6.858	2.109	A	0.9691
1449	6.902	8.839	A	0.9691
1439	6.949	81.23	A	0.9691
1431	6.987	17.6	A	0.9691
1420	7.044	1.461	A	0.9691
1407	7.107	0.5419	A	0.9691
1397	7.157	16.54	A	0.9691
1395	7.166	17	A	0.9691
1376	7.267	30.22	A	0.9691
1371	7.293	25.51	A	0.9691
1360	7.355	3.486	A	0.9691
1348	7.418	0.5477	A	0.9691
1343	7.446	3.896	A	0.9691
1340	7.463	2.078	A	0.9691
1337	7.481	0.4242	A	0.9691
1334	7.498	0.1972	A	0.9691
1332	7.505	0.2954	A	0.9691
1330	7.521	2.33	A	0.9691
1321	7.573	0.2543	A	0.9691
1318	7.589	2.203	A	0.9691
1315	7.606	0.2621	A	0.9691
1309	7.639	0.8466	A	0.9691
1304	7.669	0.0379	A	0.9691
1297	7.712	4.983	A	0.9691
1292	7.739	3.321	A	0.9691
1282	7.799	0.49	A	0.9691
1278	7.823	1.914	A	0.9691
1272	7.859	2.155	A	0.9691
1264	7.914	0.2763	A	0.9691
1262	7.925	1.532	A	0.9691
1254	7.974	6.634	A	0.9691
1253	7.983	5.627	A	0.9691
1242	8.051	0.1873	A	0.9691
1235	8.095	6.708	A	0.9691
1225	8.161	2.104	A	0.9691
1216	8.227	2.141	A	0.9691
1207	8.287	0.8278	A	0.9691
1197	8.354	0.0285	A	0.9691
1195	8.366	0.1415	A	0.9691
1192	8.388	0.0439	A	0.9691
1174	8.517	0.9569	A	0.9691
1170	8.546	3.573	A	0.9691
1164	8.59	0.2184	A	0.9691
1153	8.674	0.8664	A	0.9691
1144	8.738	0.6159	A	0.9691
1131	8.841	2.604	A	0.9691
1123	8.903	4.883	A	0.9691
1117	8.95	3.695	A	0.9691
1112	8.992	0.1123	A	0.9691
1109	9.02	1.599	A	0.9691
1098	9.106	0.077	A	0.9691
1096	9.121	0.5146	A	0.9691
1093	9.149	0.2825	A	0.9691
1083	9.236	0.3689	A	0.9794
1080	9.26	2.679	A	0.9691
1071	9.34	1.221	A	0.9794
1067	9.369	5.538	A	0.9794
1052	9.51	2.975	A	0.9794
1031	9.702	0.244	A	0.9794
1008	9.918	1.209	A	0.9794
1007	9.933	0.4517	A	0.9794
996.4	10.04	0.4937	A	0.9794
991.4	10.09	0.4134	A	0.9794
958.7	10.43	0.0036	A	0.9794
956.5	10.46	0.0127	A	0.9794
946.1	10.57	0.5892	A	0.9794
941.7	10.62	0.473	A	0.9794
940.4	10.63	0.2379	A	0.9794
939.8	10.64	0.0843	A	0.9794
939.4	10.64	0.02	A	0.9794
933.3	10.71	0.1543	A	0.9794
915.8	10.92	0.1047	A	0.9794
913.7	10.94	0.9384	A	0.9794
881.9	11.34	0.6489	A	0.9794
879.8	11.37	1.301	A	0.9794
876.3	11.41	0.3039	A	0.9794
873	11.45	1.855	A	0.9794
870	11.49	0.4986	A	0.9794
868.8	11.51	0.5326	A	0.9794
858.5	11.65	1.003	A	0.9794
857.1	11.67	4.453	A	0.9794
850	11.76	4.73	A	0.9794
846.6	11.81	0.4592	A	0.9794
845.6	11.83	13.18	A	0.9794
838.5	11.93	1.802	A	0.9794
825.3	12.12	1.663	A	0.9794
818.7	12.21	0.0668	A	0.9794
813.9	12.29	3.841	A	0.9794
804.2	12.44	7.306	A	0.9794
800	12.5	1.305	A	0.9794
796.6	12.55	1.123	A	0.9794
794.2	12.59	1.906	A	0.9794
790.4	12.65	24.97	A	0.9794
780.6	12.81	70.95	A	0.9794
775.1	12.9	0.3467	A	0.9794
755.9	13.23	9.527	A	0.9794
754.1	13.26	50.83	A	0.9794
753.4	13.27	63.15	A	0.9794
751.4	13.31	2.818	A	0.9794
746.7	13.39	3.735	A	0.9794
744.5	13.43	19.73	A	0.9794
742.2	13.47	13.06	A	0.9794
734.5	13.61	0.5134	A	0.9794
730.9	13.68	0.6496	A	0.9794
723.3	13.83	0.2245	A	0.9794
721.9	13.85	0.2407	A	0.9794
714.2	14	0.8744	A	0.9794
703.3	14.22	3.693	A	0.9794
699.5	14.3	0.3058	A	0.9794
696.6	14.35	1.115	A	0.9794
690.5	14.48	0.1126	A	0.9794
663.9	15.06	1.815	A	0.9794
657.9	15.2	1.174	A	0.9794
656	15.24	3.023	A	0.9794
648	15.43	0.1687	A	0.9794
642.4	15.57	0.0776	A	0.9794
631	15.85	5.908	A	0.9794
620.8	16.11	3.909	A	0.9794
618.8	16.16	4.075	A	0.9794
615	16.26	1.405	A	0.9794
613.9	16.29	1.855	A	0.9794
608.2	16.44	0.0616	A	0.9794
599.5	16.68	0.3285	A	0.9794
591.5	16.91	0.2838	A	0.9794
580.1	17.24	0.3266	A	0.9794
576	17.36	2.033	A	0.9794
561.4	17.81	5.61	A	0.9794
553.6	18.06	1.148	A	0.9794
551	18.15	0.4086	A	0.9794
545.7	18.33	13	A	0.9794
537.6	18.6	2.166	A	0.9794
523.7	19.1	0.3575	A	0.9794
517	19.34	2.587	A	0.9794
509.3	19.64	4.159	A	0.9794
508.3	19.67	6.735	A	0.9794
493.3	20.27	0.0362	A	0.9794
484.3	20.65	3.113	A	0.9794
473	21.14	0.0935	A	0.9794
468.3	21.35	0.3967	A	0.9794
461.9	21.65	0.3186	A	0.9794
460.2	21.73	1.392	A	0.9794
447.3	22.36	0.0776	A	0.9794
443	22.57	0.7675	A	0.9794
428.5	23.34	0.9296	A	0.9794
418.4	23.9	0.3742	A	0.9794
416.5	24.01	0.024	A	0.9794
403	24.81	0.1365	A	0.9794
399.4	25.03	0.4476	A	0.9794
386.7	25.86	0.0517	A	0.9794
373.4	26.78	0.4453	A	0.9794
347	28.82	0.3235	A	0.9794
341	29.33	0.0726	A	0.9794
329.5	30.35	0.5263	A	0.9794
326.1	30.67	0.2532	A	0.9794
314.9	31.75	0.0954	A	0.9794
311	32.16	0.4004	A	0.9794
306.2	32.65	0.2855	A	0.9794
294.4	33.97	0.1106	A	0.9794
277.7	36.01	0.2539	A	0.9794
271.8	36.79	0.3707	A	0.9794
263.3	37.99	0.0782	A	0.9794
226.8	44.1	0.1269	A	0.9794
216.5	46.19	0.1901	A	0.9794
198.6	50.35	0.2727	A	0.9794
187.1	53.44	0.1753	A	0.9794
167.4	59.74	0.28	A	0.9794
159.6	62.66	0.0746	A	0.9794
136.6	73.18	0.4666	A	0.9794
131.7	75.93	0.8501	A	0.9794
127.2	78.63	0.0499	A	0.9794
114.3	87.48	0.2593	A	0.9794
112	89.28	0.8304	A	0.9794
111.4	89.73	0.2646	A	0.9794
87.19	114.7	0.3435	A	0.9794
71.65	139.6	0.0041	A	0.9794
66.09	151.3	0.0958	A	0.9794
52.13	191.8	0.0985	A	0.9794
44.69	223.8	0.2933	A	0.9794
22.21	450.2	0.0013	A	0.9794
14.11	708.9	0.0171	A	0.9794
11.44	874.3	0.0013	A	0.9794
8.368	1195	0.0021	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