NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3100	3.226	1.853	A	0.9597
3081	3.245	33.61	A	0.9597
3081	3.246	75.42	A	0.9597
3081	3.246	21.28	A	0.9597
3081	3.246	16.51	A	0.9597
3081	3.246	12.84	A	0.9597
3067	3.261	0.0022	A	0.9597
3067	3.261	1.746	A	0.9597
3066	3.261	10.27	A	0.9597
3066	3.262	6.408	A	0.9597
3065	3.262	2.275	A	0.9597
3064	3.263	17.86	A	0.9597
3063	3.265	8.949	A	0.9597
3063	3.265	13.75	A	0.9597
3062	3.266	4.168	A	0.9597
3061	3.266	3.736	A	0.9597
3061	3.267	6.917	A	0.9597
3041	3.288	20.14	A	0.9597
3023	3.308	18.91	A	0.9597
3005	3.328	13.27	A	0.9597
2962	3.376	10.11	A	0.9597
2917	3.429	27.61	A	0.9597
1651	6.056	317.3	A	0.9691
1618	6.181	0.1828	A	0.9691
1614	6.196	4.165	A	0.9691
1608	6.22	13.9	A	0.9691
1596	6.264	24.01	A	0.9691
1594	6.274	238.3	A	0.9691
1585	6.309	868	A	0.9691
1580	6.329	79.37	A	0.9691
1578	6.339	19.37	A	0.9691
1568	6.377	17.13	A	0.9691
1563	6.4	67.25	A	0.9691
1556	6.429	6.151	A	0.9691
1552	6.444	0.6404	A	0.9691
1547	6.464	215.7	A	0.9691
1514	6.605	1.787	A	0.9691
1512	6.615	6.341	A	0.9691
1508	6.633	24.52	A	0.9691
1502	6.66	298	A	0.9691
1490	6.712	118.2	A	0.9691
1484	6.74	2.12	A	0.9691
1469	6.805	18.89	A	0.9691
1468	6.811	30.73	A	0.9691
1465	6.824	0.7567	A	0.9691
1462	6.838	28.85	A	0.9691
1458	6.86	0.8652	A	0.9691
1457	6.864	9.179	A	0.9691
1449	6.901	79.37	A	0.9691
1449	6.903	39.05	A	0.9691
1444	6.926	20.73	A	0.9691
1440	6.946	12.72	A	0.9691
1425	7.019	5.802	A	0.9691
1421	7.037	5.922	A	0.9691
1417	7.057	6.912	A	0.9691
1409	7.098	3.252	A	0.9691
1405	7.12	2.958	A	0.9691
1402	7.132	2.468	A	0.9691
1401	7.136	3.012	A	0.9691
1399	7.15	0.0533	A	0.9691
1396	7.161	5.024	A	0.9691
1395	7.171	12.05	A	0.9691
1392	7.184	7.838	A	0.9691
1389	7.202	8.716	A	0.9691
1386	7.217	21.28	A	0.9691
1380	7.246	17.45	A	0.9691
1379	7.251	3.436	A	0.9691
1367	7.315	111.5	A	0.9691
1361	7.345	58.12	A	0.9691
1358	7.361	33.1	A	0.9691
1354	7.388	214.7	A	0.9691
1339	7.467	9.582	A	0.9691
1323	7.56	41.88	A	0.9691
1312	7.624	188.3	A	0.9691
1310	7.633	141.3	A	0.9691
1308	7.646	54.53	A	0.9691
1299	7.701	3.057	A	0.9691
1295	7.723	25	A	0.9691
1282	7.801	2.313	A	0.9691
1281	7.805	22.62	A	0.9691
1279	7.816	3.854	A	0.9691
1275	7.843	41.41	A	0.9691
1273	7.857	25.91	A	0.9691
1261	7.933	213.4	A	0.9691
1256	7.962	51.58	A	0.9691
1246	8.024	22.08	A	0.9691
1231	8.126	3.662	A	0.9691
1214	8.235	31.25	A	0.9691
1200	8.333	6.764	A	0.9691
1197	8.354	105.5	A	0.9691
1191	8.394	14.11	A	0.9691
1183	8.451	11.63	A	0.9691
1181	8.467	123.7	A	0.9691
1171	8.542	0.1787	A	0.9691
1161	8.617	14.3	A	0.9691
1157	8.641	28.28	A	0.9691
1153	8.671	4.576	A	0.9691
1138	8.79	3.637	A	0.9691
1122	8.914	5.861	A	0.9691
1114	8.973	5.609	A	0.9691
1106	9.042	5.825	A	0.9691
1101	9.085	6.447	A	0.9691
1089	9.185	8.988	A	0.9691
1069	9.355	5.987	A	0.9794
1056	9.473	17.34	A	0.9794
1033	9.677	4.657	A	0.9794
1022	9.789	3.081	A	0.9794
998.1	10.02	138.6	A	0.9794
993.9	10.06	12.83	A	0.9794
992.5	10.08	11.99	A	0.9794
989.5	10.11	74.33	A	0.9794
988.7	10.11	90.59	A	0.9794
982.3	10.18	0.2117	A	0.9794
970.2	10.31	0.124	A	0.9794
969.4	10.32	0.0884	A	0.9794
966.2	10.35	0.0399	A	0.9794
964.3	10.37	0.7089	A	0.9794
962.6	10.39	0.098	A	0.9794
962	10.39	7.41	A	0.9794
923.7	10.83	37.36	A	0.9794
918.6	10.89	28.37	A	0.9794
913.6	10.95	46.85	A	0.9794
904.8	11.05	87.73	A	0.9794
897.6	11.14	2.571	A	0.9794
891	11.22	11.26	A	0.9794
885.1	11.3	0.2723	A	0.9794
873.9	11.44	0.5914	A	0.9794
868.7	11.51	1.361	A	0.9794
853.3	11.72	0.1496	A	0.9794
833.2	12	4.68	A	0.9794
831.6	12.02	3.138	A	0.9794
825.5	12.11	1.212	A	0.9794
824.3	12.13	4.972	A	0.9794
819.5	12.2	2.392	A	0.9794
818.1	12.22	0.8447	A	0.9794
817.8	12.23	1.198	A	0.9794
810.2	12.34	12.33	A	0.9794
806.5	12.4	4.137	A	0.9794
795.7	12.57	0.8981	A	0.9794
790.8	12.65	33.07	A	0.9794
788.2	12.69	5.843	A	0.9794
747.3	13.38	1.673	A	0.9794
746	13.41	0.2791	A	0.9794
744.2	13.44	0.169	A	0.9794
739.3	13.53	0.222	A	0.9794
738.2	13.55	0.0067	A	0.9794
735.8	13.59	0.0194	A	0.9794
734.5	13.61	0.0052	A	0.9794
732.1	13.66	2.109	A	0.9794
725.2	13.79	0.0216	A	0.9794
709.2	14.1	9.267	A	0.9794
702.8	14.23	0.7091	A	0.9794
687.8	14.54	1.576	A	0.9794
681.5	14.67	0.9369	A	0.9794
669.4	14.94	0.2439	A	0.9794
647.6	15.44	0.2382	A	0.9794
645.9	15.48	0.2936	A	0.9794
644.1	15.53	0.3716	A	0.9794
642.7	15.56	0.4685	A	0.9794
626.3	15.97	0.1271	A	0.9794
621.4	16.09	1.078	A	0.9794
618.4	16.17	1.553	A	0.9794
614.8	16.26	0.0802	A	0.9794
608.5	16.43	0.4802	A	0.9794
602.9	16.59	0.0663	A	0.9794
600.4	16.65	1.411	A	0.9794
599.4	16.68	0.4297	A	0.9794
591.4	16.91	0.5644	A	0.9794
586.5	17.05	0.5411	A	0.9794
584.3	17.12	0.2167	A	0.9794
582.9	17.16	0.0652	A	0.9794
578.8	17.28	2.451	A	0.9794
565.9	17.67	14.44	A	0.9794
565.3	17.69	0.3419	A	0.9794
562.9	17.76	7.383	A	0.9794
562.5	17.78	1.218	A	0.9794
560.6	17.84	0.7945	A	0.9794
541.2	18.48	2.757	A	0.9794
535.1	18.69	0.7104	A	0.9794
534.4	18.71	0.5465	A	0.9794
528.1	18.94	0.6845	A	0.9794
522.9	19.12	0.4866	A	0.9794
501.1	19.96	2.446	A	0.9794
492	20.33	0.1107	A	0.9794
488	20.49	3.357	A	0.9794
484.2	20.65	0.4713	A	0.9794
468.4	21.35	0.7007	A	0.9794
462.2	21.63	0.1504	A	0.9794
450.4	22.2	0.038	A	0.9794
441	22.68	0.4549	A	0.9794
417	23.98	3.447	A	0.9794
401.5	24.9	0.621	A	0.9794
392.1	25.5	1.432	A	0.9794
388.7	25.73	0.1702	A	0.9794
385.9	25.92	0.6318	A	0.9794
384.3	26.02	0.1841	A	0.9794
373.3	26.78	0.4043	A	0.9794
367.6	27.2	0.1753	A	0.9794
366.1	27.32	1.002	A	0.9794
358.7	27.87	0.5567	A	0.9794
346.5	28.86	0.6033	A	0.9794
330.2	30.28	0.7211	A	0.9794
323.1	30.95	0.3129	A	0.9794
321.8	31.08	0.3599	A	0.9794
313.8	31.87	2.638	A	0.9794
294	34.01	0.7702	A	0.9794
291.7	34.28	0.6973	A	0.9794
288.5	34.67	0.3015	A	0.9794
275	36.36	1.531	A	0.9794
262.1	38.15	3.169	A	0.9794
248.7	40.2	6.193	A	0.9794
237.8	42.05	1.131	A	0.9794
231.6	43.18	1.082	A	0.9794
231.3	43.23	0.4933	A	0.9794
226.6	44.13	0.8707	A	0.9794
223.5	44.74	1.198	A	0.9794
214.5	46.62	4.75	A	0.9794
207.2	48.26	0.5645	A	0.9794
203.4	49.17	1.018	A	0.9794
153.5	65.15	0.6139	A	0.9794
144.3	69.28	0.0532	A	0.9794
133.8	74.71	0.5381	A	0.9794
129.5	77.19	0.0643	A	0.9794
115.6	86.53	0.3024	A	0.9794
104.4	95.74	0.0931	A	0.9794
83.26	120.1	0.1907	A	0.9794
74.15	134.9	0.1373	A	0.9794
59.53	168	2.079	A	0.9794
47.11	212.3	1.305	A	0.9794
39.33	254.3	0.0168	A	0.9794
26.1	383.2	0.4228	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