NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	11.51	A	0.9597
3143	3.182	15.83	A	0.9597
3115	3.211	65.87	A	0.9597
3111	3.215	42.62	A	0.9597
3110	3.216	5.702	A	0.9597
3110	3.216	40.43	A	0.9597
3104	3.222	9.795	A	0.9597
3100	3.226	14.22	A	0.9597
3096	3.23	6.279	A	0.9597
3095	3.231	6.172	A	0.9597
3093	3.233	9.346	A	0.9597
3092	3.235	14.91	A	0.9597
3090	3.236	0.6962	A	0.9597
3089	3.237	7.583	A	0.9597
3086	3.24	6.232	A	0.9597
3080	3.246	1.379	A	0.9597
3073	3.254	33.96	A	0.9597
3073	3.254	4.391	A	0.9597
3073	3.255	89.21	A	0.9597
3063	3.265	11.41	A	0.9597
3063	3.265	25	A	0.9597
3059	3.269	1.859	A	0.9597
3059	3.27	1.217	A	0.9597
3058	3.27	0.67	A	0.9597
1616	6.19	0.7658	A	0.9691
1615	6.191	2.162	A	0.9691
1615	6.193	0.2836	A	0.9691
1610	6.213	1.006	A	0.9691
1604	6.233	12.78	A	0.9691
1602	6.241	13.88	A	0.9691
1601	6.247	2.979	A	0.9691
1599	6.255	6.63	A	0.9691
1593	6.279	1.005	A	0.9691
1589	6.293	11.51	A	0.9691
1585	6.308	1.728	A	0.9691
1584	6.312	1.895	A	0.9691
1579	6.332	0.1414	A	0.9691
1563	6.397	0.8035	A	0.9691
1553	6.441	0.4393	A	0.9691
1544	6.477	2.59	A	0.9691
1532	6.527	5.055	A	0.9691
1526	6.553	2.517	A	0.9691
1504	6.65	2.096	A	0.9691
1496	6.685	13.9	A	0.9691
1494	6.696	2.59	A	0.9691
1484	6.737	6.765	A	0.9691
1482	6.749	2.657	A	0.9691
1475	6.781	8.768	A	0.9691
1465	6.827	21.19	A	0.9691
1459	6.855	6.95	A	0.9691
1454	6.876	15.82	A	0.9691
1445	6.92	6.213	A	0.9691
1436	6.965	3.131	A	0.9691
1434	6.973	17.78	A	0.9691
1416	7.063	19.29	A	0.9691
1401	7.137	15.69	A	0.9691
1398	7.154	14.54	A	0.9691
1383	7.232	4.271	A	0.9691
1379	7.251	17.85	A	0.9691
1375	7.273	4.571	A	0.9691
1368	7.31	1.744	A	0.9691
1362	7.341	2.144	A	0.9691
1358	7.364	11.9	A	0.9691
1353	7.39	5.314	A	0.9691
1345	7.435	4.909	A	0.9691
1336	7.484	1.123	A	0.9691
1335	7.492	0.3431	A	0.9691
1332	7.509	0.9751	A	0.9691
1329	7.527	13.86	A	0.9691
1321	7.571	0.9127	A	0.9691
1320	7.578	0.5949	A	0.9691
1313	7.618	0.6889	A	0.9691
1305	7.66	1.022	A	0.9691
1299	7.701	3.751	A	0.9691
1294	7.729	0.5868	A	0.9691
1286	7.779	0.6224	A	0.9691
1277	7.832	2.94	A	0.9691
1269	7.882	7.152	A	0.9691
1261	7.928	3.186	A	0.9691
1258	7.952	0.4994	A	0.9691
1253	7.982	2.352	A	0.9691
1251	7.992	3.602	A	0.9691
1243	8.045	0.3076	A	0.9691
1239	8.074	1.163	A	0.9691
1225	8.162	1.261	A	0.9691
1215	8.23	0.6307	A	0.9691
1205	8.301	0.2893	A	0.9691
1195	8.366	0.1321	A	0.9691
1190	8.407	0.6689	A	0.9691
1179	8.483	8.397	A	0.9691
1172	8.532	1.191	A	0.9691
1169	8.551	1.847	A	0.9691
1164	8.594	0.1985	A	0.9691
1150	8.697	0.033	A	0.9691
1141	8.762	0.2827	A	0.9691
1136	8.803	0.2274	A	0.9691
1132	8.83	3.214	A	0.9691
1118	8.944	3.137	A	0.9691
1108	9.026	0.5511	A	0.9691
1090	9.176	1.331	A	0.9691
1088	9.189	2.283	A	0.9691
1084	9.225	1.252	A	0.9794
1077	9.288	2.595	A	0.9794
1071	9.336	1.071	A	0.9794
1069	9.359	2.875	A	0.9794
1057	9.458	1.09	A	0.9794
1051	9.516	5.724	A	0.9794
1042	9.598	1.313	A	0.9794
1007	9.932	1.349	A	0.9794
1006	9.941	0.2945	A	0.9794
989.7	10.1	0.233	A	0.9794
957.7	10.44	0.0068	A	0.9794
957.1	10.45	0.0042	A	0.9794
955.9	10.46	0.0029	A	0.9794
939.5	10.64	0.7522	A	0.9794
938.9	10.65	1.021	A	0.9794
937.5	10.67	0.0404	A	0.9794
924.8	10.81	0.2895	A	0.9794
917.7	10.9	0.2406	A	0.9794
913.8	10.94	0.5665	A	0.9794
908.8	11	0.0157	A	0.9794
905.4	11.04	0.7172	A	0.9794
897.9	11.14	1.405	A	0.9794
886.9	11.28	0.115	A	0.9794
872.4	11.46	1.358	A	0.9794
864.7	11.56	0.0821	A	0.9794
862.4	11.6	4.707	A	0.9794
849.8	11.77	0.2391	A	0.9794
845.9	11.82	0.0095	A	0.9794
844	11.85	0.0405	A	0.9794
842.6	11.87	2.299	A	0.9794
814.6	12.28	1.119	A	0.9794
812.4	12.31	0.6848	A	0.9794
806.8	12.39	0.3697	A	0.9794
805.8	12.41	2.373	A	0.9794
800.3	12.5	58.21	A	0.9794
797.9	12.53	11.43	A	0.9794
792.5	12.62	11.88	A	0.9794
788.6	12.68	30.46	A	0.9794
780.1	12.82	1.373	A	0.9794
769.8	12.99	0.2799	A	0.9794
758.1	13.19	13.85	A	0.9794
755.8	13.23	17.44	A	0.9794
755	13.24	11.57	A	0.9794
752.1	13.3	77.14	A	0.9794
749	13.35	0.3694	A	0.9794
744.9	13.42	29.42	A	0.9794
735.4	13.6	1.229	A	0.9794
732.8	13.65	0.2551	A	0.9794
728.5	13.73	3.252	A	0.9794
718	13.93	2.638	A	0.9794
713.9	14.01	2.376	A	0.9794
710.5	14.08	0.6291	A	0.9794
698.1	14.32	0.2147	A	0.9794
697.5	14.34	0.3163	A	0.9794
688.4	14.53	0.1388	A	0.9794
685.9	14.58	0.521	A	0.9794
676.3	14.79	1.233	A	0.9794
665.2	15.03	1.369	A	0.9794
662.5	15.09	0.5	A	0.9794
656.3	15.24	3.091	A	0.9794
642.6	15.56	14.28	A	0.9794
635.4	15.74	0.0118	A	0.9794
626.6	15.96	0.1707	A	0.9794
624.5	16.01	0.5282	A	0.9794
623.8	16.03	1.052	A	0.9794
619.6	16.14	2.739	A	0.9794
610.1	16.39	0.121	A	0.9794
608.5	16.43	0.9513	A	0.9794
594.6	16.82	1.329	A	0.9794
587.9	17.01	6.073	A	0.9794
585.6	17.08	1.467	A	0.9794
579.7	17.25	0.2539	A	0.9794
569.6	17.56	0.2614	A	0.9794
564.2	17.72	1.961	A	0.9794
552.1	18.11	4.323	A	0.9794
549.6	18.2	14.41	A	0.9794
546.8	18.29	1.964	A	0.9794
533.9	18.73	0.0755	A	0.9794
532	18.8	0.7014	A	0.9794
519	19.27	0.339	A	0.9794
509	19.65	0.0493	A	0.9794
501.8	19.93	0.8614	A	0.9794
495.1	20.2	0.2047	A	0.9794
475.6	21.03	0.0103	A	0.9794
470.9	21.23	0.7582	A	0.9794
466.6	21.43	1.313	A	0.9794
462.9	21.6	0.687	A	0.9794
447.6	22.34	0.3514	A	0.9794
444.5	22.5	2.029	A	0.9794
436.9	22.89	0.5062	A	0.9794
434.6	23.01	0.3347	A	0.9794
420.7	23.77	0.2308	A	0.9794
399.7	25.02	1.521	A	0.9794
389.3	25.69	0.2337	A	0.9794
386	25.9	0.0484	A	0.9794
372.2	26.87	0.0445	A	0.9794
356.4	28.06	0.4682	A	0.9794
349.3	28.62	0.0466	A	0.9794
329.7	30.33	0.5628	A	0.9794
325.6	30.71	0.1591	A	0.9794
323	30.96	0.0981	A	0.9794
298.7	33.48	0.0436	A	0.9794
296.3	33.74	0.0068	A	0.9794
289.9	34.49	0.1612	A	0.9794
275	36.36	0.2006	A	0.9794
271.3	36.86	0.0158	A	0.9794
254.2	39.34	0.193	A	0.9794
239.5	41.75	0.5822	A	0.9794
215.3	46.45	0.0906	A	0.9794
194.7	51.37	0.1778	A	0.9794
193.3	51.74	0.2894	A	0.9794
175.1	57.1	0.0019	A	0.9794
151.5	65.99	0.1435	A	0.9794
144.7	69.12	0.126	A	0.9794
135.8	73.62	0.5165	A	0.9794
124.2	80.52	0.0637	A	0.9794
119.1	83.98	0.6582	A	0.9794
105.7	94.59	0.1682	A	0.9794
85.92	116.4	0.5588	A	0.9794
70.79	141.3	0.14	A	0.9794
68.8	145.4	0.0697	A	0.9794
63.03	158.7	0.0905	A	0.9794
46.66	214.3	0.377	A	0.9794
38.36	260.7	0.0022	A	0.9794
17.14	583.3	0.037	A	0.9794
9.71	1030	0.0016	A	0.9794
4.595	2176	0.0005	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