NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	8.368	A	0.9597
3134	3.191	17.85	A	0.9597
3123	3.202	13.76	A	0.9597
3114	3.211	56.04	A	0.9597
3111	3.215	34.66	A	0.9597
3109	3.216	33.28	A	0.9597
3108	3.217	49.75	A	0.9597
3106	3.219	1.832	A	0.9597
3097	3.229	11.6	A	0.9597
3096	3.23	5.553	A	0.9597
3093	3.233	4.408	A	0.9597
3092	3.234	17.91	A	0.9597
3092	3.235	5.966	A	0.9597
3090	3.236	6.268	A	0.9597
3089	3.237	2.55	A	0.9597
3088	3.238	3.869	A	0.9597
3083	3.243	0.9829	A	0.9597
3074	3.253	33.5	A	0.9597
3073	3.254	46.35	A	0.9597
3072	3.255	32.93	A	0.9597
3064	3.264	35.29	A	0.9597
3063	3.265	15.33	A	0.9597
3063	3.265	7.232	A	0.9597
3059	3.269	1.141	A	0.9597
3059	3.269	1.149	A	0.9597
3058	3.27	0.4825	A	0.9597
1619	6.178	0.4052	A	0.9691
1615	6.191	1.679	A	0.9691
1612	6.203	0.6528	A	0.9691
1610	6.211	2.857	A	0.9691
1605	6.231	6.668	A	0.9691
1602	6.24	2.689	A	0.9691
1602	6.243	0.683	A	0.9691
1598	6.258	8.9	A	0.9691
1596	6.265	19.1	A	0.9691
1590	6.288	5.322	A	0.9691
1587	6.299	1.938	A	0.9691
1584	6.314	1.407	A	0.9691
1582	6.321	1.306	A	0.9691
1574	6.355	0.0591	A	0.9691
1560	6.411	7.821	A	0.9691
1552	6.444	3.973	A	0.9691
1537	6.504	0.7222	A	0.9691
1524	6.563	18.97	A	0.9691
1503	6.655	6.218	A	0.9691
1500	6.668	8.742	A	0.9691
1498	6.674	8.372	A	0.9691
1487	6.725	7.308	A	0.9691
1485	6.735	2.424	A	0.9691
1477	6.772	20.1	A	0.9691
1464	6.829	9.975	A	0.9691
1461	6.844	4.044	A	0.9691
1455	6.874	1.299	A	0.9691
1451	6.894	21.09	A	0.9691
1440	6.947	18.03	A	0.9691
1433	6.981	19.93	A	0.9691
1425	7.019	43.07	A	0.9691
1418	7.051	1.209	A	0.9691
1404	7.121	3.259	A	0.9691
1391	7.188	21.99	A	0.9691
1380	7.245	15.2	A	0.9691
1364	7.333	7.052	A	0.9691
1357	7.371	1.046	A	0.9691
1354	7.388	9.238	A	0.9691
1344	7.438	1.501	A	0.9691
1343	7.446	15.73	A	0.9691
1340	7.464	0.5109	A	0.9691
1334	7.498	3.005	A	0.9691
1332	7.508	0.128	A	0.9691
1329	7.522	0.0954	A	0.9691
1322	7.563	2.575	A	0.9691
1318	7.586	0.4986	A	0.9691
1316	7.597	0.8445	A	0.9691
1308	7.645	0.7436	A	0.9691
1307	7.649	1.97	A	0.9691
1305	7.663	0.6501	A	0.9691
1296	7.717	12.81	A	0.9691
1287	7.772	2.337	A	0.9691
1281	7.807	2.154	A	0.9691
1273	7.854	0.8143	A	0.9691
1268	7.888	5.74	A	0.9691
1258	7.949	2.317	A	0.9691
1251	7.995	1.872	A	0.9691
1243	8.044	1.218	A	0.9691
1239	8.069	0.2236	A	0.9691
1233	8.111	3.228	A	0.9691
1225	8.164	0.5726	A	0.9691
1223	8.179	0.079	A	0.9691
1213	8.245	3.004	A	0.9691
1203	8.311	0.6616	A	0.9691
1193	8.382	0.0479	A	0.9691
1179	8.482	1.022	A	0.9691
1176	8.505	0.8321	A	0.9691
1170	8.549	2.224	A	0.9691
1166	8.574	0.4203	A	0.9691
1161	8.612	0.3692	A	0.9691
1144	8.742	0.3937	A	0.9691
1131	8.84	1.287	A	0.9691
1129	8.859	1.137	A	0.9691
1123	8.906	3.125	A	0.9691
1112	8.99	0.3034	A	0.9691
1107	9.035	0.4516	A	0.9691
1106	9.044	3.633	A	0.9691
1092	9.161	2.366	A	0.9691
1079	9.272	1.032	A	0.9691
1078	9.274	0.4661	A	0.9794
1074	9.314	2.647	A	0.9794
1066	9.379	0.5564	A	0.9794
1064	9.396	6.099	A	0.9794
1050	9.527	1.186	A	0.9794
1035	9.658	1.589	A	0.9794
1008	9.921	0.0932	A	0.9794
1006	9.939	2.932	A	0.9794
998.8	10.01	0.2627	A	0.9794
991.5	10.09	0.3511	A	0.9794
959.1	10.43	0.0004	A	0.9794
957.9	10.44	0.0113	A	0.9794
953.4	10.49	0.0078	A	0.9794
944.8	10.58	0.2868	A	0.9794
939.1	10.65	0.5132	A	0.9794
936	10.68	0.0998	A	0.9794
925.6	10.8	0.1336	A	0.9794
920.5	10.86	1.192	A	0.9794
919.7	10.87	0.5469	A	0.9794
907.4	11.02	0.0159	A	0.9794
900.5	11.1	0.1263	A	0.9794
896.8	11.15	0.2526	A	0.9794
878.3	11.39	0.9855	A	0.9794
876.2	11.41	0.6682	A	0.9794
870.8	11.48	1.583	A	0.9794
860.6	11.62	0.4578	A	0.9794
856.6	11.67	4.117	A	0.9794
853	11.72	0.8465	A	0.9794
852.8	11.73	3.182	A	0.9794
847.3	11.8	0.1716	A	0.9794
843.8	11.85	1.42	A	0.9794
826.1	12.1	25.83	A	0.9794
812.3	12.31	2.264	A	0.9794
810.1	12.34	2.996	A	0.9794
805.9	12.41	0.6297	A	0.9794
799.6	12.51	9.401	A	0.9794
794.1	12.59	8.911	A	0.9794
789.9	12.66	2.68	A	0.9794
783.3	12.77	57.66	A	0.9794
782	12.79	0.1831	A	0.9794
773	12.94	0.3025	A	0.9794
767.8	13.02	2.17	A	0.9794
759.4	13.17	1.812	A	0.9794
757.1	13.21	46.64	A	0.9794
754.3	13.26	77.34	A	0.9794
746.8	13.39	23	A	0.9794
739.3	13.53	8.192	A	0.9794
735.1	13.6	2.87	A	0.9794
729.2	13.71	0.921	A	0.9794
727.3	13.75	0.2688	A	0.9794
722.9	13.83	3.274	A	0.9794
722.2	13.85	0.0538	A	0.9794
720.2	13.89	0.7814	A	0.9794
714.4	14	14.55	A	0.9794
708.9	14.11	1.595	A	0.9794
706.8	14.15	4.845	A	0.9794
696.2	14.36	1.277	A	0.9794
680.7	14.69	0.7864	A	0.9794
667.5	14.98	1.056	A	0.9794
665.5	15.03	0.117	A	0.9794
657.7	15.21	1.098	A	0.9794
647	15.46	0.9997	A	0.9794
638.2	15.67	0.2757	A	0.9794
634.1	15.77	0.67	A	0.9794
620.4	16.12	6.035	A	0.9794
619.7	16.14	1.623	A	0.9794
615.5	16.25	2.762	A	0.9794
613.8	16.29	0.4403	A	0.9794
607.3	16.47	0.1243	A	0.9794
605	16.53	0.2154	A	0.9794
591.9	16.89	5.025	A	0.9794
578	17.3	0.684	A	0.9794
573.4	17.44	0.3465	A	0.9794
559.3	17.88	4.145	A	0.9794
555.3	18.01	0.0584	A	0.9794
549.7	18.19	1.59	A	0.9794
541.7	18.46	7.797	A	0.9794
537.2	18.61	4.121	A	0.9794
523.8	19.09	0.2749	A	0.9794
519.4	19.25	0.3523	A	0.9794
513.2	19.49	5.019	A	0.9794
505.3	19.79	0.008	A	0.9794
503.4	19.86	5.11	A	0.9794
485.4	20.6	0.4746	A	0.9794
476.4	20.99	1.034	A	0.9794
470	21.28	0.7543	A	0.9794
449.2	22.26	0.7004	A	0.9794
447.4	22.35	1.999	A	0.9794
440.8	22.68	0.4664	A	0.9794
433.1	23.09	0.7403	A	0.9794
432.7	23.11	1.832	A	0.9794
422.6	23.66	0.2571	A	0.9794
416.2	24.03	0.1003	A	0.9794
405.9	24.64	0.3894	A	0.9794
400.8	24.95	1.081	A	0.9794
392.5	25.48	0.4559	A	0.9794
378.1	26.45	0.0697	A	0.9794
377.3	26.5	0.1036	A	0.9794
333.3	30	0.2188	A	0.9794
329	30.4	0.2808	A	0.9794
327.4	30.54	0.1645	A	0.9794
316.2	31.63	0.3228	A	0.9794
300.4	33.29	0.5698	A	0.9794
286	34.97	0.0775	A	0.9794
281.1	35.57	0.0334	A	0.9794
274.8	36.4	0.0586	A	0.9794
273.1	36.62	0.0133	A	0.9794
253	39.53	0.0349	A	0.9794
237.6	42.08	0.3859	A	0.9794
202.8	49.32	0.1215	A	0.9794
199.5	50.13	0.1894	A	0.9794
186.8	53.54	0.2802	A	0.9794
163.6	61.13	0.1512	A	0.9794
152.9	65.39	0.024	A	0.9794
136.3	73.37	0.0854	A	0.9794
133.3	75.03	0.5076	A	0.9794
129.9	76.97	1.359	A	0.9794
122.8	81.43	0.3055	A	0.9794
112.4	88.98	0.1842	A	0.9794
87.64	114.1	0.0171	A	0.9794
71.99	138.9	0.0583	A	0.9794
71.05	140.7	0.1392	A	0.9794
56.73	176.3	0.2969	A	0.9794
52.8	189.4	0.1964	A	0.9794
37.23	268.6	0.0485	A	0.9794
31.72	315.2	0.1009	A	0.9794
15.84	631.2	0.0001	A	0.9794
10.02	997.9	0.0056	A	0.9794
8.56	1168	0.0026	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