NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.18	7.73	A	0.9597
3144	3.181	23.06	A	0.9597
3142	3.182	14.55	A	0.9597
3113	3.213	50.48	A	0.9597
3112	3.213	37.35	A	0.9597
3110	3.215	31.44	A	0.9597
3109	3.216	35.75	A	0.9597
3099	3.227	2.5	A	0.9597
3098	3.228	5	A	0.9597
3097	3.229	3.628	A	0.9597
3094	3.232	1.855	A	0.9597
3094	3.232	32.05	A	0.9597
3092	3.234	25.38	A	0.9597
3091	3.235	6.293	A	0.9597
3090	3.237	2.296	A	0.9597
3089	3.237	0.9814	A	0.9597
3084	3.243	7.17	A	0.9597
3073	3.254	21.77	A	0.9597
3073	3.254	33.79	A	0.9597
3073	3.254	56.64	A	0.9597
3064	3.264	37.11	A	0.9597
3063	3.265	22.81	A	0.9597
3063	3.265	6.633	A	0.9597
3059	3.269	1.042	A	0.9597
3059	3.269	0.5189	A	0.9597
3059	3.269	0.6326	A	0.9597
1615	6.191	0.1636	A	0.9691
1615	6.192	0.4294	A	0.9691
1615	6.193	1.454	A	0.9691
1607	6.221	3.068	A	0.9691
1604	6.235	0.5782	A	0.9691
1602	6.243	10.18	A	0.9691
1601	6.245	12.96	A	0.9691
1599	6.253	12.09	A	0.9691
1597	6.262	11.75	A	0.9691
1593	6.279	8.849	A	0.9691
1591	6.283	2.035	A	0.9691
1587	6.3	0.6539	A	0.9691
1583	6.316	2.94	A	0.9691
1580	6.329	0.7133	A	0.9691
1578	6.339	0.135	A	0.9691
1564	6.393	1.308	A	0.9691
1542	6.485	8.147	A	0.9691
1539	6.499	10.94	A	0.9691
1527	6.547	2.273	A	0.9691
1525	6.559	10.87	A	0.9691
1505	6.644	4.121	A	0.9691
1497	6.679	3.296	A	0.9691
1492	6.703	6.153	A	0.9691
1488	6.722	8.49	A	0.9691
1483	6.742	2.927	A	0.9691
1476	6.774	1.809	A	0.9691
1468	6.811	8.311	A	0.9691
1462	6.838	0.9777	A	0.9691
1458	6.857	6.23	A	0.9691
1455	6.874	16.46	A	0.9691
1448	6.908	2.928	A	0.9691
1439	6.949	16.21	A	0.9691
1427	7.008	2.044	A	0.9691
1416	7.06	2.248	A	0.9691
1412	7.081	3.293	A	0.9691
1399	7.149	60.68	A	0.9691
1390	7.194	38.75	A	0.9691
1387	7.212	0.1969	A	0.9691
1381	7.243	5.397	A	0.9691
1371	7.295	14.12	A	0.9691
1369	7.306	2.59	A	0.9691
1363	7.338	10.71	A	0.9691
1358	7.362	7.749	A	0.9691
1353	7.388	5.112	A	0.9691
1347	7.423	1.599	A	0.9691
1338	7.472	2.059	A	0.9691
1336	7.483	1.663	A	0.9691
1333	7.5	0.0692	A	0.9691
1332	7.508	0.2741	A	0.9691
1327	7.534	4.492	A	0.9691
1324	7.552	0.6722	A	0.9691
1319	7.58	1.226	A	0.9691
1314	7.611	1.258	A	0.9691
1311	7.63	2.697	A	0.9691
1304	7.668	1.997	A	0.9691
1299	7.7	6.499	A	0.9691
1289	7.758	1.882	A	0.9691
1281	7.808	0.1431	A	0.9691
1276	7.838	2.154	A	0.9691
1271	7.865	0.3192	A	0.9691
1268	7.884	3.038	A	0.9691
1266	7.898	2.267	A	0.9691
1256	7.959	0.9807	A	0.9691
1247	8.016	4.39	A	0.9691
1241	8.058	0.9211	A	0.9691
1233	8.108	0.8959	A	0.9691
1221	8.192	0.6117	A	0.9691
1218	8.208	0.2205	A	0.9691
1211	8.258	0.8276	A	0.9691
1206	8.293	0.0249	A	0.9691
1194	8.372	0.5744	A	0.9691
1191	8.4	0.1058	A	0.9691
1178	8.489	4.701	A	0.9691
1174	8.517	3.513	A	0.9691
1172	8.534	0.3648	A	0.9691
1169	8.552	2.237	A	0.9691
1162	8.602	0.2707	A	0.9691
1143	8.747	0.3819	A	0.9691
1137	8.796	2.083	A	0.9691
1129	8.861	5.216	A	0.9691
1120	8.929	3.804	A	0.9691
1112	8.995	0.51	A	0.9691
1108	9.026	0.4507	A	0.9691
1107	9.035	1.244	A	0.9691
1098	9.108	0.9765	A	0.9691
1090	9.176	2.832	A	0.9691
1081	9.254	2.324	A	0.9794
1072	9.324	3.569	A	0.9794
1070	9.349	5.491	A	0.9794
1066	9.378	0.9797	A	0.9794
1061	9.424	3.757	A	0.9794
1043	9.585	1.971	A	0.9794
1037	9.641	1.538	A	0.9794
1009	9.915	0.4388	A	0.9794
1006	9.937	0.2691	A	0.9794
989	10.11	0.3708	A	0.9794
956.7	10.45	0.0031	A	0.9794
956.3	10.46	0.0073	A	0.9794
954.7	10.47	0.0017	A	0.9794
943.4	10.6	0.4547	A	0.9794
940.3	10.63	0.2395	A	0.9794
938.5	10.66	0.2943	A	0.9794
934.1	10.71	0.0258	A	0.9794
916.1	10.92	2.39	A	0.9794
915.3	10.93	0.1239	A	0.9794
913.5	10.95	0.1067	A	0.9794
911.6	10.97	0.3807	A	0.9794
910.1	10.99	0.0903	A	0.9794
904.6	11.05	0.0435	A	0.9794
877.4	11.4	0.7473	A	0.9794
875.9	11.42	0.0625	A	0.9794
864.3	11.57	0.4884	A	0.9794
860	11.63	0.4468	A	0.9794
852	11.74	0.3211	A	0.9794
849.8	11.77	0.0687	A	0.9794
846.2	11.82	0.2586	A	0.9794
843.9	11.85	0.3772	A	0.9794
840.6	11.9	0.7629	A	0.9794
818.3	12.22	6.435	A	0.9794
817.5	12.23	3.908	A	0.9794
810.6	12.34	2.071	A	0.9794
808.6	12.37	1.876	A	0.9794
801.7	12.47	20.31	A	0.9794
801	12.48	18.45	A	0.9794
792.3	12.62	1.817	A	0.9794
789.5	12.67	55.82	A	0.9794
786	12.72	19.44	A	0.9794
782.2	12.78	25.03	A	0.9794
767.2	13.03	0.51	A	0.9794
758.7	13.18	2.22	A	0.9794
754.5	13.25	19.7	A	0.9794
753.3	13.27	43.1	A	0.9794
748.9	13.35	25.69	A	0.9794
747.9	13.37	20.86	A	0.9794
742.2	13.47	24.36	A	0.9794
735.8	13.59	0.2121	A	0.9794
730.8	13.68	1.684	A	0.9794
729.1	13.72	0.6456	A	0.9794
726.8	13.76	1.038	A	0.9794
725.9	13.78	0.7583	A	0.9794
714.9	13.99	1.892	A	0.9794
703.2	14.22	0.6713	A	0.9794
696.6	14.36	0.843	A	0.9794
695.6	14.38	0.3467	A	0.9794
692.4	14.44	2.496	A	0.9794
686.1	14.58	0.119	A	0.9794
678.6	14.74	0.1681	A	0.9794
675.1	14.81	0.0685	A	0.9794
672	14.88	1.702	A	0.9794
663.2	15.08	0.6858	A	0.9794
656.3	15.24	1.926	A	0.9794
654.5	15.28	0.3055	A	0.9794
642.2	15.57	8.182	A	0.9794
641	15.6	1.379	A	0.9794
631.1	15.84	9.003	A	0.9794
627.8	15.93	0.9396	A	0.9794
624.9	16	0.5563	A	0.9794
618.2	16.18	7.46	A	0.9794
612.5	16.33	0.6114	A	0.9794
607	16.47	1.795	A	0.9794
606.3	16.49	2.17	A	0.9794
596.2	16.77	0.0216	A	0.9794
582.7	17.16	0.9602	A	0.9794
581.8	17.19	3.086	A	0.9794
570.8	17.52	3.477	A	0.9794
568.1	17.6	0.0316	A	0.9794
557.6	17.93	0.4192	A	0.9794
555.9	17.99	4.774	A	0.9794
546.4	18.3	0.7088	A	0.9794
543.8	18.39	0.6369	A	0.9794
536.9	18.62	0.3371	A	0.9794
534.7	18.7	0.2869	A	0.9794
524	19.09	0.91	A	0.9794
518.2	19.3	2.969	A	0.9794
503.9	19.85	0.3437	A	0.9794
500.8	19.97	1.082	A	0.9794
491.6	20.34	2.962	A	0.9794
480.8	20.8	0.2245	A	0.9794
478.5	20.9	0.3656	A	0.9794
471.2	21.22	0.5727	A	0.9794
461.2	21.68	2.647	A	0.9794
458.5	21.81	0.1703	A	0.9794
456.2	21.92	1.395	A	0.9794
443.8	22.53	0.0589	A	0.9794
438.3	22.82	1.788	A	0.9794
412.6	24.23	0.8037	A	0.9794
406.3	24.61	0.7057	A	0.9794
403.9	24.76	0.004	A	0.9794
396.5	25.22	0.075	A	0.9794
377.6	26.48	0.0185	A	0.9794
366.1	27.32	0.4321	A	0.9794
357.1	28.01	0.2491	A	0.9794
344.2	29.06	0.027	A	0.9794
338.6	29.53	0.4547	A	0.9794
328	30.49	0.1371	A	0.9794
314.1	31.84	0.2652	A	0.9794
311.7	32.08	0.0912	A	0.9794
304.9	32.8	0.3189	A	0.9794
301.3	33.19	0.1636	A	0.9794
292.8	34.16	0.1658	A	0.9794
287.1	34.83	0.003	A	0.9794
273.7	36.54	0.0862	A	0.9794
261.1	38.3	0.2573	A	0.9794
251.1	39.83	0.009	A	0.9794
238.7	41.89	0.1837	A	0.9794
201	49.76	0.1304	A	0.9794
194	51.53	0.0651	A	0.9794
176.5	56.65	0.0041	A	0.9794
163.8	61.03	0.0339	A	0.9794
162.1	61.69	0.0402	A	0.9794
153	65.35	0.1226	A	0.9794
145	68.98	0.9437	A	0.9794
132.4	75.51	0.0122	A	0.9794
112.8	88.67	0.2713	A	0.9794
110.1	90.81	0.2025	A	0.9794
98.06	102	0.3354	A	0.9794
90.31	110.7	0.1191	A	0.9794
81.18	123.2	0.0644	A	0.9794
67.72	147.7	0.385	A	0.9794
56.42	177.2	0.0205	A	0.9794
52.79	189.4	0.6227	A	0.9794
46.6	214.6	0.0466	A	0.9794
23.15	432	0.061	A	0.9794
9.937	1006	0.0013	A	0.9794
7.456	1341	0.0029	A	0.9794
4.284	2334	0.0002	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