NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3068	3.259	53.59	A	0.9597
3068	3.26	137.8	A	0.9597
3067	3.26	26.64	A	0.9597
3067	3.261	45.59	A	0.9597
3067	3.261	45.8	A	0.9597
3056	3.273	28.07	A	0.9597
3056	3.273	7.476	A	0.9597
3052	3.277	2.176	A	0.9597
3052	3.277	2.161	A	0.9597
3051	3.277	28.19	A	0.9597
3050	3.278	10.65	A	0.9597
3050	3.279	0.0182	A	0.9597
3049	3.28	3.839	A	0.9597
3049	3.28	11.19	A	0.9597
3048	3.281	9.271	A	0.9597
3047	3.282	2.05	A	0.9597
1659	6.028	0.3838	A	0.9691
1651	6.055	13.5	A	0.9691
1616	6.188	11.36	A	0.9691
1614	6.196	4.442	A	0.9691
1605	6.231	0.4671	A	0.9691
1599	6.254	65.11	A	0.9691
1593	6.279	9.95	A	0.9691
1583	6.315	24.71	A	0.9691
1580	6.328	0.7219	A	0.9691
1577	6.341	9.373	A	0.9691
1568	6.377	3.007	A	0.9691
1560	6.412	5.6	A	0.9691
1556	6.427	29.91	A	0.9691
1548	6.459	12.6	A	0.9691
1509	6.628	6.423	A	0.9691
1504	6.649	0.1448	A	0.9691
1500	6.667	0.1079	A	0.9691
1492	6.704	0.7425	A	0.9691
1486	6.73	1.482	A	0.9691
1480	6.757	43.54	A	0.9691
1475	6.781	10.48	A	0.9691
1464	6.831	5.972	A	0.9691
1457	6.863	7.098	A	0.9691
1455	6.874	0.121	A	0.9691
1448	6.904	0.2389	A	0.9691
1446	6.916	43.74	A	0.9691
1425	7.015	0.0785	A	0.9691
1425	7.019	5.783	A	0.9691
1420	7.045	20.95	A	0.9691
1413	7.076	0.1533	A	0.9691
1408	7.102	1.639	A	0.9691
1407	7.106	11.7	A	0.9691
1391	7.188	1.884	A	0.9691
1391	7.189	0.0029	A	0.9691
1390	7.197	1.076	A	0.9691
1388	7.206	3.45	A	0.9691
1386	7.215	10.61	A	0.9691
1374	7.277	0.8906	A	0.9691
1365	7.325	2.887	A	0.9691
1359	7.361	0.2999	A	0.9691
1358	7.366	5.4	A	0.9691
1353	7.392	31.51	A	0.9691
1344	7.442	6.797	A	0.9691
1338	7.476	1.077	A	0.9691
1313	7.614	2.171	A	0.9691
1308	7.647	4.628	A	0.9691
1299	7.698	0.0331	A	0.9691
1298	7.706	0.9017	A	0.9691
1292	7.741	7.278	A	0.9691
1276	7.835	35.09	A	0.9691
1276	7.838	28.18	A	0.9691
1260	7.936	20.49	A	0.9691
1258	7.952	1.242	A	0.9691
1257	7.953	5.457	A	0.9691
1242	8.052	2.605	A	0.9691
1224	8.171	13.53	A	0.9691
1201	8.324	6.332	A	0.9691
1193	8.383	7.107	A	0.9691
1191	8.399	0.1413	A	0.9691
1188	8.421	2.631	A	0.9691
1177	8.499	0.8785	A	0.9691
1166	8.573	14.47	A	0.9691
1156	8.653	11.23	A	0.9691
1155	8.659	1.502	A	0.9691
1146	8.727	4.241	A	0.9691
1144	8.74	0.8749	A	0.9691
1141	8.761	2.886	A	0.9691
1112	8.992	11.65	A	0.9691
1111	9.001	14.35	A	0.9691
1099	9.102	23.54	A	0.9691
1085	9.213	5.808	A	0.9691
1082	9.241	13.51	A	0.9794
1053	9.499	5.512	A	0.9794
1022	9.788	9.717	A	0.9794
1001	9.989	0.4454	A	0.9794
1000	9.997	32.3	A	0.9794
987.1	10.13	10.27	A	0.9794
983.9	10.16	5.96	A	0.9794
960.6	10.41	4.688	A	0.9794
958.4	10.43	0.0764	A	0.9794
957.3	10.45	0.2707	A	0.9794
952	10.5	0.1877	A	0.9794
950.5	10.52	0.836	A	0.9794
950	10.53	0.4486	A	0.9794
936.3	10.68	76.25	A	0.9794
908.2	11.01	9.81	A	0.9794
904.3	11.06	57.49	A	0.9794
886.7	11.28	101.5	A	0.9794
880.9	11.35	1.083	A	0.9794
873.4	11.45	8.661	A	0.9794
868.8	11.51	0.5814	A	0.9794
866.5	11.54	10.9	A	0.9794
851.8	11.74	7.222	A	0.9794
841.1	11.89	3.371	A	0.9794
831.1	12.03	2.089	A	0.9794
825.8	12.11	3.298	A	0.9794
819.4	12.2	0.037	A	0.9794
818	12.23	0.8653	A	0.9794
810.9	12.33	0.0001	A	0.9794
809.5	12.35	0.6695	A	0.9794
800.7	12.49	1.522	A	0.9794
789.9	12.66	0.1862	A	0.9794
783.2	12.77	24	A	0.9794
773	12.94	19.14	A	0.9794
762.2	13.12	0.2905	A	0.9794
758.6	13.18	0.121	A	0.9794
752.7	13.28	1.169	A	0.9794
747.6	13.38	0.2603	A	0.9794
746.7	13.39	0.0071	A	0.9794
745.2	13.42	0.0322	A	0.9794
741.9	13.48	0.0613	A	0.9794
728.3	13.73	0.1495	A	0.9794
721.3	13.86	3.616	A	0.9794
714.3	14	8.493	A	0.9794
703.8	14.21	3.05	A	0.9794
683.8	14.63	0.9841	A	0.9794
676.5	14.78	0.0018	A	0.9794
668.6	14.96	10.01	A	0.9794
644.9	15.51	0.0702	A	0.9794
644.7	15.51	0.027	A	0.9794
637.5	15.69	2.97	A	0.9794
627.2	15.94	0.096	A	0.9794
621.1	16.1	0.1659	A	0.9794
619.4	16.14	3.703	A	0.9794
617.8	16.19	0.2814	A	0.9794
603.5	16.57	0.124	A	0.9794
600.3	16.66	0.5755	A	0.9794
599.2	16.69	0.1587	A	0.9794
596.7	16.76	0.3453	A	0.9794
595.3	16.8	0.969	A	0.9794
591.5	16.91	0.145	A	0.9794
586.6	17.05	0.9365	A	0.9794
579.1	17.27	5.009	A	0.9794
578.1	17.3	6.519	A	0.9794
568.5	17.59	0.0369	A	0.9794
564.8	17.7	3.645	A	0.9794
563.1	17.76	1.222	A	0.9794
558.1	17.92	5.29	A	0.9794
547	18.28	0.2185	A	0.9794
541	18.48	0.0007	A	0.9794
530.8	18.84	0.0686	A	0.9794
527.6	18.95	0.2642	A	0.9794
505.5	19.78	4.595	A	0.9794
497.7	20.09	0.5303	A	0.9794
491.2	20.36	6.419	A	0.9794
481	20.79	0.2803	A	0.9794
479.6	20.85	2.109	A	0.9794
471.8	21.2	1.147	A	0.9794
465.5	21.48	0.1718	A	0.9794
455.3	21.96	0.0565	A	0.9794
446.6	22.39	0.9843	A	0.9794
414.5	24.12	0.1798	A	0.9794
398.5	25.1	0.1266	A	0.9794
391.7	25.53	0.1363	A	0.9794
390.7	25.6	0.0022	A	0.9794
389.5	25.67	4.99	A	0.9794
377.7	26.47	0.5141	A	0.9794
377.7	26.48	0.2411	A	0.9794
375.2	26.65	0.3514	A	0.9794
370.5	26.99	0.3083	A	0.9794
348.5	28.7	0.0158	A	0.9794
348	28.74	0.1004	A	0.9794
334.7	29.88	2.443	A	0.9794
331.3	30.19	1.697	A	0.9794
325.3	30.74	0.0028	A	0.9794
293.5	34.07	7.21	A	0.9794
276.2	36.21	0.6343	A	0.9794
272.5	36.7	8.262	A	0.9794
263.7	37.92	1.845	A	0.9794
256.6	38.97	0.597	A	0.9794
253.5	39.45	0.0846	A	0.9794
242	41.32	0.1006	A	0.9794
229.5	43.57	2.119	A	0.9794
227	44.06	0.0036	A	0.9794
217.8	45.92	7.438	A	0.9794
194.1	51.52	4.03	A	0.9794
158.4	63.14	0.0137	A	0.9794
153.3	65.24	10.45	A	0.9794
125.9	79.4	0.0307	A	0.9794
115.3	86.76	0.0018	A	0.9794
110.3	90.67	8.633	A	0.9794
88.51	113	0.2993	A	0.9794
51.8	193	0.1642	A	0.9794
49.99	200.1	0.0003	A	0.9794
32.46	308	0.7088	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