NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3070	3.257	113.4	A	0.9595
3070	3.258	101.4	A	0.9595
3069	3.258	78.49	A	0.9595
3069	3.259	69.04	A	0.9595
3067	3.26	98.78	A	0.9595
3053	3.276	18.53	A	0.9595
3052	3.277	26.57	A	0.9595
3051	3.277	28.44	A	0.9595
3050	3.278	37.05	A	0.9595
3050	3.279	3.204	A	0.9595
3049	3.28	48.8	A	0.9595
3048	3.28	56.11	A	0.9595
3048	3.281	11.5	A	0.9595
3048	3.281	15.02	A	0.9595
3047	3.282	1.129	A	0.9595
3047	3.282	3.713	A	0.9595
3046	3.283	0.6423	A	0.9595
3046	3.283	7.005	A	0.9595
3030	3.3	13.52	A	0.9595
3012	3.32	5.602	A	0.9595
1646	6.077	37.56	A	0.9523
1624	6.159	33.8	A	0.9523
1595	6.269	41.21	A	0.9523
1595	6.271	6.003	A	0.9523
1590	6.291	0.9908	A	0.9523
1587	6.3	19.95	A	0.9523
1579	6.335	19.04	A	0.9523
1577	6.341	30.01	A	0.9523
1573	6.358	3.103	A	0.9523
1568	6.377	2.239	A	0.9523
1560	6.408	3.922	A	0.9523
1556	6.426	1.351	A	0.9523
1552	6.444	0.1136	A	0.9523
1540	6.495	2.284	A	0.9523
1534	6.519	0.3813	A	0.9523
1529	6.539	8.234	A	0.9523
1520	6.577	18.73	A	0.9523
1512	6.615	15.61	A	0.9523
1499	6.67	13.32	A	0.9523
1491	6.707	31.91	A	0.9523
1485	6.733	6.34	A	0.9523
1480	6.756	4.676	A	0.9523
1474	6.786	2.705	A	0.9523
1471	6.8	1.573	A	0.9523
1464	6.829	6.255	A	0.9523
1461	6.845	2.679	A	0.9523
1458	6.857	10.37	A	0.9523
1448	6.907	2.761	A	0.9523
1446	6.917	1.775	A	0.9523
1442	6.933	9.747	A	0.9523
1436	6.962	7.296	A	0.9523
1431	6.99	4.769	A	0.9523
1424	7.02	5.422	A	0.9523
1423	7.026	1.379	A	0.9523
1418	7.052	0.6258	A	0.9523
1416	7.062	11.43	A	0.9523
1408	7.1	0.0121	A	0.9523
1407	7.108	17.3	A	0.9523
1401	7.137	6.454	A	0.9523
1398	7.153	4.808	A	0.9523
1389	7.202	0.3032	A	0.9523
1387	7.212	10.53	A	0.9523
1384	7.224	2.112	A	0.9523
1376	7.268	6.555	A	0.9523
1374	7.279	2.56	A	0.9523
1371	7.295	2.699	A	0.9523
1366	7.323	7.291	A	0.9523
1365	7.328	6.971	A	0.9523
1362	7.343	2.377	A	0.9523
1355	7.38	0.2545	A	0.9523
1351	7.402	35.56	A	0.9523
1349	7.413	9.388	A	0.9523
1341	7.455	11.42	A	0.9523
1338	7.472	8.405	A	0.9523
1337	7.479	31.21	A	0.9523
1332	7.508	13.64	A	0.9523
1324	7.554	0.7913	A	0.9523
1317	7.595	0.6961	A	0.9523
1310	7.631	12.55	A	0.9523
1304	7.67	1.515	A	0.9523
1296	7.716	2.091	A	0.9523
1292	7.741	8.111	A	0.9523
1282	7.8	14.18	A	0.9523
1275	7.845	11.74	A	0.9523
1271	7.871	18.78	A	0.9523
1268	7.884	2.264	A	0.9523
1264	7.912	1.513	A	0.9523
1258	7.951	2.619	A	0.9523
1255	7.965	0.9625	A	0.9523
1243	8.044	1.712	A	0.9523
1239	8.069	4.751	A	0.9523
1215	8.228	1.982	A	0.9523
1208	8.281	6.519	A	0.9523
1204	8.306	0.0445	A	0.9523
1196	8.359	29.29	A	0.9523
1190	8.407	1.434	A	0.9523
1187	8.423	4.335	A	0.9523
1181	8.469	7.962	A	0.9523
1171	8.538	14.49	A	0.9523
1165	8.581	4.319	A	0.9523
1162	8.608	5.209	A	0.9523
1154	8.665	5.013	A	0.9523
1146	8.729	1.296	A	0.9523
1135	8.81	0.3428	A	0.9523
1129	8.856	10.46	A	0.9523
1122	8.912	7.952	A	0.9523
1114	8.98	10.7	A	0.9523
1093	9.151	10.97	A	0.9523
1081	9.252	1.057	A	0.9523
1073	9.319	10.59	A	0.9523
1058	9.45	4.077	A	0.9563
1038	9.633	13.9	A	0.9563
1029	9.719	4.956	A	0.9563
1014	9.863	1.943	A	0.9563
1003	9.972	2.191	A	0.9563
992.9	10.07	0.6522	A	0.9563
991.2	10.09	2.039	A	0.9563
980.8	10.2	0.4163	A	0.9563
975.1	10.26	1.776	A	0.9563
974.8	10.26	0.0005	A	0.9563
973.9	10.27	0.0157	A	0.9563
971.5	10.29	0.0126	A	0.9563
967.6	10.33	0.0017	A	0.9563
961.9	10.4	6.807	A	0.9563
952.8	10.5	0.4273	A	0.9563
942.4	10.61	0.2014	A	0.9563
920.5	10.86	3.896	A	0.9563
904.9	11.05	116.9	A	0.9563
901.5	11.09	70.47	A	0.9563
894.7	11.18	4.028	A	0.9563
894.3	11.18	2.258	A	0.9563
888.1	11.26	21.63	A	0.9563
885.5	11.29	5.102	A	0.9563
884.7	11.3	4.567	A	0.9563
878.3	11.39	1.786	A	0.9563
859.7	11.63	0.0025	A	0.9563
856.1	11.68	3.321	A	0.9563
851.1	11.75	4.12	A	0.9563
845.4	11.83	9.265	A	0.9563
833.6	12	3.823	A	0.9563
830.6	12.04	1.442	A	0.9563
817.5	12.23	5.082	A	0.9563
811.6	12.32	1.853	A	0.9563
802.2	12.47	0.4446	A	0.9563
796.6	12.55	3.834	A	0.9563
793.9	12.6	0.4827	A	0.9563
788.6	12.68	14.56	A	0.9563
786.7	12.71	3.203	A	0.9563
783.1	12.77	24.4	A	0.9563
780	12.82	2.004	A	0.9563
776.8	12.87	0.0401	A	0.9563
776.6	12.88	0.1413	A	0.9563
773.6	12.93	5.236	A	0.9563
771.2	12.97	5.407	A	0.9563
768.4	13.01	2.234	A	0.9563
764	13.09	0.4222	A	0.9563
763.4	13.1	4.91	A	0.9563
759	13.18	10.14	A	0.9563
743.9	13.44	2.505	A	0.9563
739.2	13.53	0.0188	A	0.9563
738.8	13.54	3.102	A	0.9563
730.2	13.7	0.1964	A	0.9563
714.7	13.99	2.31	A	0.9563
713.1	14.02	0.2305	A	0.9563
705.7	14.17	0.537	A	0.9563
703.4	14.22	8.414	A	0.9563
700.2	14.28	0.5158	A	0.9563
687.6	14.54	1.165	A	0.9563
687	14.56	0.1469	A	0.9563
684.3	14.61	0.6454	A	0.9563
677.6	14.76	0.2026	A	0.9563
672.8	14.86	1.78	A	0.9563
671.6	14.89	3.272	A	0.9563
655.8	15.25	3.183	A	0.9563
650.2	15.38	1.111	A	0.9563
643.8	15.53	0.5453	A	0.9563
640.2	15.62	0.9452	A	0.9563
635.4	15.74	0.023	A	0.9563
628.9	15.9	2.131	A	0.9563
617.8	16.19	0.0041	A	0.9563
613.8	16.29	1.916	A	0.9563
609	16.42	0.0211	A	0.9563
601.3	16.63	4.834	A	0.9563
599.6	16.68	0.656	A	0.9563
598.8	16.7	4.167	A	0.9563
596.9	16.75	0.9289	A	0.9563
593.1	16.86	0.1694	A	0.9563
586.2	17.06	3.784	A	0.9563
582.3	17.17	0.8598	A	0.9563
566.4	17.66	0.0576	A	0.9563
565.8	17.67	1.859	A	0.9563
562.4	17.78	8.4	A	0.9563
557.9	17.93	0.2176	A	0.9563
550.1	18.18	0.0903	A	0.9563
548.6	18.23	0.8032	A	0.9563
542.4	18.44	0.1713	A	0.9563
541.8	18.46	0.4033	A	0.9563
533.9	18.73	0.8192	A	0.9563
525.5	19.03	0.2636	A	0.9563
518.8	19.28	0.1287	A	0.9563
511.3	19.56	0.0537	A	0.9563
501.3	19.95	0.0474	A	0.9563
489.4	20.43	0.451	A	0.9563
489.3	20.44	2.281	A	0.9563
483.8	20.67	2.724	A	0.9563
483.8	20.67	0.4565	A	0.9563
472.5	21.16	0.5501	A	0.9563
455.5	21.95	0.0029	A	0.9563
433.9	23.05	0.6034	A	0.9563
423.7	23.6	0.0118	A	0.9563
421.2	23.74	0.2317	A	0.9563
412.9	24.22	0.263	A	0.9563
412.3	24.25	0.1181	A	0.9563
404	24.75	0.6869	A	0.9563
402.5	24.85	0.0656	A	0.9563
397.7	25.14	0.408	A	0.9563
392.2	25.5	0.866	A	0.9563
378.1	26.45	1.412	A	0.9563
365.2	27.38	0.6651	A	0.9563
356.3	28.06	0.0139	A	0.9563
353.7	28.27	0.2447	A	0.9563
345.3	28.96	0.2546	A	0.9563
329.6	30.34	0.298	A	0.9563
329.4	30.36	0.0553	A	0.9563
317.4	31.51	1.591	A	0.9563
312.5	32	0.0014	A	0.9563
312.2	32.03	1.022	A	0.9563
301.9	33.13	0.0166	A	0.9563
291.9	34.26	0.064	A	0.9563
267.3	37.41	0.0217	A	0.9563
266.7	37.5	0.0146	A	0.9563
259	38.6	3.991	A	0.9563
250.3	39.95	0.22	A	0.9563
242.7	41.21	0.0656	A	0.9563
235.2	42.52	0.0126	A	0.9563
228.2	43.82	0.0516	A	0.9563
226.2	44.21	0.5678	A	0.9563
220.5	45.34	1.913	A	0.9563
203.3	49.18	8.663	A	0.9563
183.2	54.58	0.0306	A	0.9563
182.1	54.93	0.5858	A	0.9563
166.7	59.97	0.6997	A	0.9563
155.8	64.2	1.723	A	0.9563
134.1	74.56	0.0029	A	0.9563
115.1	86.92	0.1228	A	0.9563
113	88.47	0.1731	A	0.9563
86.64	115.4	0.0113	A	0.9563
78.52	127.4	0.0781	A	0.9563
66.76	149.8	0.0037	A	0.9563
42.39	235.9	0.0422	A	0.9563
38.33	260.9	0.0003	A	0.9563
12.34	810.3	1.739	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check
# nofmm

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