NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.168	7.498	A	0.9597
3131	3.194	32.2	A	0.9597
3127	3.198	19.45	A	0.9597
3126	3.199	27.8	A	0.9597
3122	3.203	37.61	A	0.9597
3120	3.205	32.63	A	0.9597
3120	3.205	6.785	A	0.9597
3119	3.206	20.11	A	0.9597
3112	3.213	0.1135	A	0.9597
3108	3.218	1.671	A	0.9597
3103	3.222	1.153	A	0.9597
3102	3.224	5.711	A	0.9597
3101	3.224	1.136	A	0.9597
3100	3.226	1.651	A	0.9597
3099	3.227	3.654	A	0.9597
3097	3.229	1.741	A	0.9597
3096	3.23	7.204	A	0.9597
3086	3.24	22.24	A	0.9597
3083	3.243	20.29	A	0.9597
3081	3.245	16.87	A	0.9597
3081	3.246	11.05	A	0.9597
3077	3.25	8.442	A	0.9597
3074	3.253	0.4678	A	0.9597
3071	3.256	0.128	A	0.9597
1612	6.202	4.451	A	0.9691
1612	6.205	16.91	A	0.9691
1604	6.234	1.347	A	0.9691
1601	6.246	114.6	A	0.9691
1597	6.262	427	A	0.9691
1594	6.275	5.782	A	0.9691
1586	6.307	54.46	A	0.9691
1583	6.319	676.9	A	0.9691
1579	6.331	76.4	A	0.9691
1573	6.356	27.54	A	0.9691
1571	6.367	543.3	A	0.9691
1567	6.38	109	A	0.9691
1544	6.478	11.94	A	0.9691
1541	6.489	8.297	A	0.9691
1537	6.506	29.96	A	0.9691
1533	6.525	10.71	A	0.9691
1527	6.549	4.213	A	0.9691
1516	6.598	258.1	A	0.9691
1503	6.655	9.122	A	0.9691
1497	6.681	58.51	A	0.9691
1487	6.723	15.53	A	0.9691
1483	6.743	1.507	A	0.9691
1477	6.77	105.6	A	0.9691
1474	6.786	5.924	A	0.9691
1466	6.822	2.032	A	0.9691
1463	6.836	12.88	A	0.9691
1458	6.86	0.0701	A	0.9691
1442	6.936	44.11	A	0.9691
1435	6.969	10.29	A	0.9691
1429	6.997	19.08	A	0.9691
1414	7.071	36.72	A	0.9691
1404	7.122	9.077	A	0.9691
1398	7.151	18.49	A	0.9691
1390	7.192	49.78	A	0.9691
1376	7.269	63.46	A	0.9691
1374	7.279	10.83	A	0.9691
1369	7.305	57.26	A	0.9691
1363	7.337	22.44	A	0.9691
1357	7.369	57.31	A	0.9691
1356	7.375	51.28	A	0.9691
1349	7.414	70.15	A	0.9691
1343	7.447	0.6324	A	0.9691
1339	7.469	86.24	A	0.9691
1336	7.488	21.25	A	0.9691
1333	7.501	30.11	A	0.9691
1325	7.546	18.6	A	0.9691
1322	7.562	0.478	A	0.9691
1318	7.588	347.4	A	0.9691
1312	7.622	0.7102	A	0.9691
1299	7.697	108.9	A	0.9691
1288	7.765	473.7	A	0.9691
1280	7.815	134.5	A	0.9691
1277	7.831	62.13	A	0.9691
1270	7.872	6.814	A	0.9691
1266	7.901	48.73	A	0.9691
1262	7.922	0.2592	A	0.9691
1258	7.948	40.49	A	0.9691
1249	8.004	160.6	A	0.9691
1245	8.033	238.8	A	0.9691
1240	8.064	315.4	A	0.9691
1236	8.093	322.3	A	0.9691
1226	8.155	8.855	A	0.9691
1217	8.217	22.84	A	0.9691
1211	8.259	64.21	A	0.9691
1200	8.336	5.324	A	0.9691
1183	8.453	14.9	A	0.9691
1178	8.487	0.0407	A	0.9691
1173	8.523	27.77	A	0.9691
1167	8.567	18.3	A	0.9691
1160	8.621	35.76	A	0.9691
1144	8.738	17.06	A	0.9691
1133	8.827	0.0651	A	0.9691
1117	8.951	15.58	A	0.9691
1115	8.965	98.32	A	0.9691
1108	9.025	6.107	A	0.9691
1107	9.036	12.9	A	0.9691
1087	9.202	0.3835	A	0.9691
1081	9.249	5.757	A	0.9691
1080	9.256	9.41	A	0.9794
1071	9.335	2.02	A	0.9794
1069	9.354	0.824	A	0.9794
1059	9.444	1.756	A	0.9794
1041	9.605	5.627	A	0.9794
1032	9.688	0.0317	A	0.9794
1001	9.988	7.945	A	0.9794
999.1	10.01	0.8134	A	0.9794
988	10.12	4.248	A	0.9794
978.6	10.22	0.024	A	0.9794
972.6	10.28	0.0457	A	0.9794
964.9	10.36	0.1008	A	0.9794
961.6	10.4	0.0109	A	0.9794
957.6	10.44	0.0587	A	0.9794
943.2	10.6	0.1458	A	0.9794
935.8	10.69	0.3792	A	0.9794
931.1	10.74	0.3056	A	0.9794
929	10.76	0.0577	A	0.9794
923.1	10.83	0.3467	A	0.9794
912.7	10.96	0.0016	A	0.9794
903.3	11.07	2.47	A	0.9794
890.7	11.23	0.0261	A	0.9794
887.6	11.27	10.38	A	0.9794
886.7	11.28	0.005	A	0.9794
876.1	11.41	0.0716	A	0.9794
853.1	11.72	0.0875	A	0.9794
852.3	11.73	0.6478	A	0.9794
850.6	11.76	4.632	A	0.9794
836.3	11.96	15.97	A	0.9794
826.1	12.1	21.04	A	0.9794
819.7	12.2	11.51	A	0.9794
807.8	12.38	16.28	A	0.9794
805.3	12.42	8.021	A	0.9794
801.8	12.47	1.149	A	0.9794
801.1	12.48	10.04	A	0.9794
797.9	12.53	24.73	A	0.9794
789.9	12.66	28.73	A	0.9794
785.8	12.73	49.98	A	0.9794
777.4	12.86	7.687	A	0.9794
759.6	13.16	65.38	A	0.9794
755.4	13.24	35.1	A	0.9794
751.8	13.3	17.96	A	0.9794
745.6	13.41	29.5	A	0.9794
743.1	13.46	3.257	A	0.9794
736.7	13.57	1.987	A	0.9794
729.6	13.71	0.2211	A	0.9794
725.7	13.78	1.036	A	0.9794
716.8	13.95	0.4051	A	0.9794
716.3	13.96	0.2997	A	0.9794
714.7	13.99	4.255	A	0.9794
709.1	14.1	0.7732	A	0.9794
708	14.13	0.1662	A	0.9794
702.9	14.23	0.0444	A	0.9794
683.6	14.63	0.9729	A	0.9794
676.3	14.79	39.27	A	0.9794
669.6	14.93	0.0558	A	0.9794
665.7	15.02	0.4558	A	0.9794
664.7	15.04	8.961	A	0.9794
653.9	15.29	0.0828	A	0.9794
637.4	15.69	25.93	A	0.9794
632.9	15.8	0.4607	A	0.9794
624.5	16.01	5.524	A	0.9794
623.7	16.03	0.0635	A	0.9794
618.3	16.17	0.701	A	0.9794
612.9	16.32	15.98	A	0.9794
612.5	16.33	0.37	A	0.9794
609.8	16.4	0.2393	A	0.9794
590.2	16.94	0.453	A	0.9794
588.2	17	0.3698	A	0.9794
584.6	17.11	0.1128	A	0.9794
565.2	17.69	1.327	A	0.9794
564	17.73	0.4929	A	0.9794
559.5	17.87	2.766	A	0.9794
540.4	18.5	2.584	A	0.9794
538.6	18.57	7.925	A	0.9794
534.1	18.72	0.3644	A	0.9794
531.1	18.83	0.9948	A	0.9794
524.8	19.05	2.512	A	0.9794
517.9	19.31	0.1296	A	0.9794
506	19.76	2.71	A	0.9794
493.3	20.27	0.3769	A	0.9794
485.1	20.61	0.0424	A	0.9794
473.2	21.13	0.5665	A	0.9794
472.2	21.18	2.55	A	0.9794
468.2	21.36	0.4018	A	0.9794
454	22.03	0.033	A	0.9794
442.4	22.6	0.5114	A	0.9794
440.5	22.7	1.289	A	0.9794
435.3	22.97	1.354	A	0.9794
433.1	23.09	0.6095	A	0.9794
422.1	23.69	1.09	A	0.9794
406.7	24.59	3.845	A	0.9794
394.2	25.37	0.205	A	0.9794
379	26.38	5.151	A	0.9794
345.4	28.96	0.1198	A	0.9794
342	29.24	7.457	A	0.9794
339.6	29.45	0.6246	A	0.9794
330.3	30.28	19.61	A	0.9794
323.1	30.95	1.798	A	0.9794
318.2	31.42	0.2029	A	0.9794
304.3	32.86	2.167	A	0.9794
302.9	33.02	4.895	A	0.9794
297.2	33.65	0.4449	A	0.9794
283.5	35.27	0.0064	A	0.9794
277.9	35.98	1.01	A	0.9794
263.7	37.92	0.0015	A	0.9794
245.5	40.73	0.121	A	0.9794
244	40.98	0.1005	A	0.9794
202.8	49.31	0.0817	A	0.9794
196.1	50.99	0.0444	A	0.9794
167.4	59.75	0.1316	A	0.9794
155.2	64.45	0.2622	A	0.9794
143.5	69.68	1.245	A	0.9794
125.2	79.9	2.221	A	0.9794
123.2	81.14	0.1993	A	0.9794
116	86.23	1.017	A	0.9794
109.7	91.17	0.6725	A	0.9794
86.93	115	0.5965	A	0.9794
78.87	126.8	0.8975	A	0.9794
69.75	143.4	0.1129	A	0.9794
54.57	183.3	0.1322	A	0.9794
42.6	234.7	0.0015	A	0.9794
25.01	399.8	0.0994	A	0.9794
21.13	473.2	0.1005	A	0.9794
10.08	991.9	0.002	A	0.9794
3.821	2617	0.0021	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