NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	15.02	A	0.9597
3143	3.182	9.78	A	0.9597
3134	3.191	17.36	A	0.9597
3123	3.202	14.57	A	0.9597
3113	3.212	54.58	A	0.9597
3109	3.216	40.5	A	0.9597
3108	3.217	51.13	A	0.9597
3106	3.219	5.576	A	0.9597
3097	3.229	6.451	A	0.9597
3096	3.23	2.382	A	0.9597
3095	3.231	8.236	A	0.9597
3093	3.233	19.82	A	0.9597
3092	3.234	36.31	A	0.9597
3092	3.235	8.715	A	0.9597
3091	3.236	0.707	A	0.9597
3089	3.238	5.298	A	0.9597
3088	3.238	2.556	A	0.9597
3083	3.244	3.202	A	0.9597
3074	3.253	34.85	A	0.9597
3073	3.254	29.4	A	0.9597
3073	3.254	51.98	A	0.9597
3072	3.255	32.89	A	0.9597
3063	3.264	18.48	A	0.9597
3063	3.265	14.5	A	0.9597
3059	3.269	1.11	A	0.9597
3059	3.269	1.846	A	0.9597
3059	3.269	0.464	A	0.9597
3058	3.27	0.4827	A	0.9597
1619	6.178	0.3976	A	0.9691
1615	6.19	0.0354	A	0.9691
1615	6.192	1.404	A	0.9691
1612	6.203	0.8124	A	0.9691
1610	6.211	3.299	A	0.9691
1606	6.227	8.651	A	0.9691
1602	6.242	5.848	A	0.9691
1601	6.248	1.936	A	0.9691
1599	6.255	14.37	A	0.9691
1593	6.276	0.7702	A	0.9691
1591	6.287	2.863	A	0.9691
1584	6.312	1.97	A	0.9691
1583	6.318	0.0103	A	0.9691
1579	6.332	0.1241	A	0.9691
1573	6.355	0.0614	A	0.9691
1562	6.401	2.021	A	0.9691
1556	6.426	11.71	A	0.9691
1539	6.497	2.631	A	0.9691
1533	6.525	5.761	A	0.9691
1524	6.562	28.94	A	0.9691
1507	6.637	6.98	A	0.9691
1500	6.666	18.41	A	0.9691
1495	6.687	16.35	A	0.9691
1489	6.717	2.066	A	0.9691
1482	6.749	4.209	A	0.9691
1480	6.759	7.896	A	0.9691
1465	6.824	16.55	A	0.9691
1461	6.844	11.76	A	0.9691
1459	6.855	0.8525	A	0.9691
1453	6.882	9.942	A	0.9691
1451	6.894	7.88	A	0.9691
1444	6.925	1.148	A	0.9691
1439	6.95	22.51	A	0.9691
1429	6.996	42.7	A	0.9691
1415	7.066	15.79	A	0.9691
1411	7.088	6.525	A	0.9691
1402	7.134	0.4631	A	0.9691
1386	7.216	18.51	A	0.9691
1376	7.269	19.43	A	0.9691
1373	7.282	8.231	A	0.9691
1365	7.323	2.234	A	0.9691
1363	7.337	15.26	A	0.9691
1353	7.39	14.95	A	0.9691
1347	7.422	1.604	A	0.9691
1341	7.457	1.164	A	0.9691
1335	7.493	0.5658	A	0.9691
1334	7.496	2.518	A	0.9691
1331	7.512	1.389	A	0.9691
1330	7.519	2.747	A	0.9691
1327	7.538	4.976	A	0.9691
1320	7.577	0.316	A	0.9691
1315	7.602	2.018	A	0.9691
1312	7.62	0.6465	A	0.9691
1309	7.638	0.0566	A	0.9691
1304	7.667	0.5157	A	0.9691
1299	7.7	9.201	A	0.9691
1292	7.739	2.804	A	0.9691
1284	7.788	0.4818	A	0.9691
1281	7.807	1.144	A	0.9691
1276	7.836	3.282	A	0.9691
1267	7.89	4.041	A	0.9691
1256	7.96	2.631	A	0.9691
1252	7.987	1.941	A	0.9691
1252	7.989	6.135	A	0.9691
1245	8.031	0.0898	A	0.9691
1240	8.066	0.2931	A	0.9691
1232	8.115	3.502	A	0.9691
1218	8.209	0.4067	A	0.9691
1215	8.23	2.505	A	0.9691
1209	8.271	0.5131	A	0.9691
1197	8.354	0.4492	A	0.9691
1191	8.395	0.0107	A	0.9691
1179	8.482	2.498	A	0.9691
1176	8.501	4.138	A	0.9691
1172	8.529	0.7626	A	0.9691
1169	8.553	1.131	A	0.9691
1166	8.574	0.2752	A	0.9691
1162	8.603	0.0175	A	0.9691
1134	8.816	0.0364	A	0.9691
1132	8.83	2.157	A	0.9691
1131	8.845	0.3078	A	0.9691
1117	8.953	0.7224	A	0.9691
1113	8.987	2.045	A	0.9691
1107	9.035	0.1026	A	0.9691
1096	9.124	1.502	A	0.9691
1087	9.196	0.4684	A	0.9691
1079	9.268	3.701	A	0.9691
1075	9.305	1.724	A	0.9794
1073	9.322	2.852	A	0.9794
1071	9.333	2.851	A	0.9794
1065	9.388	3.176	A	0.9794
1060	9.433	4.145	A	0.9794
1049	9.529	1.102	A	0.9794
1036	9.649	2.974	A	0.9794
1009	9.915	0.2796	A	0.9794
1006	9.936	3.075	A	0.9794
999	10.01	0.5281	A	0.9794
991	10.09	0.0732	A	0.9794
959.2	10.43	0.0004	A	0.9794
957.2	10.45	0.0044	A	0.9794
956	10.46	0.0067	A	0.9794
953.4	10.49	0.0071	A	0.9794
940.5	10.63	0.2035	A	0.9794
938.6	10.65	0.5254	A	0.9794
931.3	10.74	0.028	A	0.9794
920.5	10.86	2.252	A	0.9794
919.9	10.87	0.1346	A	0.9794
914.2	10.94	0.4106	A	0.9794
914.1	10.94	0.9141	A	0.9794
907.4	11.02	0.0356	A	0.9794
900	11.11	0.2683	A	0.9794
896.3	11.16	0.53	A	0.9794
875	11.43	4.347	A	0.9794
871.1	11.48	1.982	A	0.9794
869	11.51	0.5297	A	0.9794
853	11.72	2	A	0.9794
852.6	11.73	1.474	A	0.9794
850.1	11.76	0.5891	A	0.9794
844.8	11.84	0.364	A	0.9794
842.3	11.87	2.605	A	0.9794
838.5	11.93	0.3774	A	0.9794
823.6	12.14	30.14	A	0.9794
814.5	12.28	0.1691	A	0.9794
811.5	12.32	0.059	A	0.9794
805.1	12.42	1.764	A	0.9794
801.4	12.48	2.448	A	0.9794
798.8	12.52	1.88	A	0.9794
792.5	12.62	37.74	A	0.9794
790.7	12.65	35.1	A	0.9794
781	12.8	0.3751	A	0.9794
770.2	12.98	1.073	A	0.9794
767.2	13.03	1.176	A	0.9794
759	13.17	1.3	A	0.9794
756.2	13.22	21.56	A	0.9794
754.2	13.26	70.96	A	0.9794
752.6	13.29	50.47	A	0.9794
751.5	13.31	0.967	A	0.9794
748.6	13.36	16.51	A	0.9794
738.1	13.55	2.138	A	0.9794
735.5	13.6	9.123	A	0.9794
730.2	13.69	4.685	A	0.9794
728.5	13.73	1.121	A	0.9794
718.7	13.91	3.031	A	0.9794
716.2	13.96	1.395	A	0.9794
714.3	14	10.71	A	0.9794
709.9	14.09	2.396	A	0.9794
703	14.22	1.932	A	0.9794
700.6	14.27	1.525	A	0.9794
686.2	14.57	0.6292	A	0.9794
683.9	14.62	2.823	A	0.9794
679.4	14.72	0.9934	A	0.9794
670.8	14.91	1.039	A	0.9794
668.9	14.95	1.107	A	0.9794
658.8	15.18	0.7323	A	0.9794
657.1	15.22	0.9412	A	0.9794
650.7	15.37	3.908	A	0.9794
633.6	15.78	5.463	A	0.9794
629.5	15.89	0.0578	A	0.9794
626.7	15.96	5.678	A	0.9794
620.1	16.13	0.61	A	0.9794
616.5	16.22	0.1386	A	0.9794
613.9	16.29	0.7643	A	0.9794
609.8	16.4	1.977	A	0.9794
601.8	16.62	3.144	A	0.9794
598.5	16.71	1.056	A	0.9794
585.3	17.09	2.683	A	0.9794
578.8	17.28	0.86	A	0.9794
562.7	17.77	2.504	A	0.9794
561.5	17.81	1.784	A	0.9794
555.9	17.99	0.0118	A	0.9794
547.2	18.27	2.666	A	0.9794
544.6	18.36	1.053	A	0.9794
543.8	18.39	0.3691	A	0.9794
536.1	18.65	0.2088	A	0.9794
524.2	19.08	0.6112	A	0.9794
522.4	19.14	11.85	A	0.9794
519.5	19.25	9.186	A	0.9794
506.4	19.75	2.831	A	0.9794
486.2	20.57	0.1448	A	0.9794
479.8	20.84	2.263	A	0.9794
473	21.14	0.3529	A	0.9794
472.2	21.18	0.4099	A	0.9794
460.6	21.71	2.389	A	0.9794
451.7	22.14	0.4897	A	0.9794
449.5	22.25	0.1744	A	0.9794
441	22.67	0.0954	A	0.9794
435	22.99	0.1484	A	0.9794
432.6	23.12	1.526	A	0.9794
423.5	23.61	0.4485	A	0.9794
414.8	24.11	0.1541	A	0.9794
405.4	24.66	0.7732	A	0.9794
401.1	24.93	0.5989	A	0.9794
393.7	25.4	0.355	A	0.9794
380.3	26.29	0.3833	A	0.9794
372.7	26.83	0.1096	A	0.9794
353.2	28.31	0.6409	A	0.9794
331.2	30.19	0.947	A	0.9794
321.5	31.1	0.0679	A	0.9794
316.5	31.59	0.1418	A	0.9794
301	33.23	0.1365	A	0.9794
297.7	33.59	0.1241	A	0.9794
288.6	34.65	0.0376	A	0.9794
278.8	35.87	0.205	A	0.9794
275.6	36.28	0.1551	A	0.9794
271.4	36.85	0.0958	A	0.9794
246.4	40.58	0.1188	A	0.9794
243	41.15	1.273	A	0.9794
229	43.66	0.3079	A	0.9794
209	47.85	0.1129	A	0.9794
186.9	53.51	0.0579	A	0.9794
172.2	58.09	0.1987	A	0.9794
160.3	62.37	0.0591	A	0.9794
154.7	64.63	0.1142	A	0.9794
148.4	67.38	0.1132	A	0.9794
136.1	73.47	0.1101	A	0.9794
133	75.18	0.0868	A	0.9794
129	77.55	0.0045	A	0.9794
122.2	81.86	0.5249	A	0.9794
90.59	110.4	0.5398	A	0.9794
83.3	120	0.1753	A	0.9794
71.09	140.7	0.1483	A	0.9794
68.93	145.1	0.0445	A	0.9794
57.97	172.5	0.1495	A	0.9794
54.51	183.5	0.0411	A	0.9794
46.25	216.2	0.3241	A	0.9794
37.52	266.5	0.1921	A	0.9794
29.54	338.6	0.001	A	0.9794
11.91	839.9	0.0008	A	0.9794
9.198	1087	0.0089	A	0.9794
7.477	1337	0.0009	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