NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	13.67	A	0.9597
3141	3.183	8.553	A	0.9597
3134	3.191	18.85	A	0.9597
3122	3.203	15.71	A	0.9597
3113	3.213	43.26	A	0.9597
3112	3.214	35	A	0.9597
3110	3.215	31.65	A	0.9597
3108	3.217	52.16	A	0.9597
3099	3.227	12.7	A	0.9597
3097	3.229	8.769	A	0.9597
3096	3.23	2.696	A	0.9597
3094	3.232	9.793	A	0.9597
3092	3.234	10.03	A	0.9597
3092	3.234	9.761	A	0.9597
3092	3.235	16.43	A	0.9597
3090	3.236	6.994	A	0.9597
3089	3.237	1.597	A	0.9597
3088	3.238	3.389	A	0.9597
3074	3.253	34.1	A	0.9597
3073	3.254	41.32	A	0.9597
3072	3.255	33.36	A	0.9597
3064	3.264	23.21	A	0.9597
3064	3.264	40.68	A	0.9597
3063	3.265	5.463	A	0.9597
3063	3.265	6.445	A	0.9597
3059	3.269	1.093	A	0.9597
3059	3.269	0.6439	A	0.9597
3058	3.27	0.4951	A	0.9597
1619	6.179	0.3266	A	0.9691
1615	6.192	0.8248	A	0.9691
1612	6.203	0.8243	A	0.9691
1610	6.211	2.657	A	0.9691
1604	6.233	0.6614	A	0.9691
1602	6.241	2.845	A	0.9691
1600	6.251	9.582	A	0.9691
1600	6.252	5.674	A	0.9691
1597	6.262	19.68	A	0.9691
1595	6.268	10.19	A	0.9691
1592	6.283	0.0537	A	0.9691
1590	6.288	13.9	A	0.9691
1583	6.316	0.1202	A	0.9691
1581	6.324	0.5032	A	0.9691
1580	6.329	1.031	A	0.9691
1573	6.356	0.0252	A	0.9691
1558	6.419	14.27	A	0.9691
1541	6.488	3.33	A	0.9691
1528	6.545	1.2	A	0.9691
1522	6.569	17.75	A	0.9691
1501	6.662	6.295	A	0.9691
1501	6.663	6.092	A	0.9691
1496	6.687	14.38	A	0.9691
1495	6.69	6.276	A	0.9691
1484	6.736	4.704	A	0.9691
1478	6.767	0.8291	A	0.9691
1475	6.779	27.57	A	0.9691
1462	6.84	8.132	A	0.9691
1457	6.865	3.647	A	0.9691
1454	6.878	10.5	A	0.9691
1446	6.915	2.301	A	0.9691
1441	6.94	4.281	A	0.9691
1436	6.963	47.16	A	0.9691
1429	7	0.5162	A	0.9691
1418	7.053	0.9245	A	0.9691
1406	7.114	23.42	A	0.9691
1396	7.162	3.368	A	0.9691
1388	7.204	71.63	A	0.9691
1377	7.26	1.186	A	0.9691
1369	7.303	10.09	A	0.9691
1363	7.337	7.006	A	0.9691
1352	7.396	0.4918	A	0.9691
1349	7.412	0.1338	A	0.9691
1343	7.448	11.47	A	0.9691
1340	7.463	0.5608	A	0.9691
1335	7.489	4.98	A	0.9691
1333	7.504	0.5481	A	0.9691
1331	7.515	0.5946	A	0.9691
1327	7.534	6.548	A	0.9691
1323	7.556	2.354	A	0.9691
1321	7.57	2.935	A	0.9691
1318	7.586	0.5309	A	0.9691
1313	7.615	3.305	A	0.9691
1307	7.651	3.448	A	0.9691
1306	7.659	2.596	A	0.9691
1300	7.691	5.974	A	0.9691
1291	7.748	3.821	A	0.9691
1289	7.757	1.661	A	0.9691
1280	7.812	0.5194	A	0.9691
1278	7.828	0.5785	A	0.9691
1267	7.892	2.695	A	0.9691
1264	7.911	4.335	A	0.9691
1251	7.993	0.1564	A	0.9691
1243	8.044	0.2483	A	0.9691
1239	8.069	0.0576	A	0.9691
1234	8.106	1.504	A	0.9691
1231	8.124	1.956	A	0.9691
1214	8.237	2.945	A	0.9691
1212	8.253	0.4726	A	0.9691
1210	8.265	0.3511	A	0.9691
1202	8.322	1.01	A	0.9691
1192	8.386	0.1566	A	0.9691
1182	8.462	0.8524	A	0.9691
1177	8.496	3.694	A	0.9691
1172	8.529	0.4997	A	0.9691
1167	8.565	0.434	A	0.9691
1166	8.579	0.774	A	0.9691
1149	8.704	0.185	A	0.9691
1134	8.82	2.152	A	0.9691
1130	8.847	0.2866	A	0.9691
1126	8.878	2.691	A	0.9691
1121	8.924	0.7791	A	0.9691
1114	8.977	7.003	A	0.9691
1107	9.033	0.9803	A	0.9691
1106	9.043	1.708	A	0.9691
1100	9.095	1.418	A	0.9691
1095	9.134	2.176	A	0.9691
1087	9.202	0.0167	A	0.9794
1074	9.313	3.419	A	0.9794
1073	9.316	1.918	A	0.9794
1066	9.385	4.145	A	0.9794
1063	9.409	3.119	A	0.9794
1040	9.614	0.1669	A	0.9794
1036	9.648	0.2293	A	0.9794
1008	9.918	1.33	A	0.9794
1008	9.925	3.256	A	0.9794
998.8	10.01	0.3995	A	0.9794
990.7	10.09	0.358	A	0.9794
959.2	10.43	0.0004	A	0.9794
956.4	10.46	0.0048	A	0.9794
953.4	10.49	0.0091	A	0.9794
943.8	10.6	0.7796	A	0.9794
943.4	10.6	0.1735	A	0.9794
934.5	10.7	0.0507	A	0.9794
933.9	10.71	0.0318	A	0.9794
930.8	10.74	0.0119	A	0.9794
920.5	10.86	1.546	A	0.9794
912.9	10.95	0.7971	A	0.9794
907.4	11.02	0.017	A	0.9794
904.1	11.06	0.5298	A	0.9794
891.8	11.21	0.7516	A	0.9794
878.8	11.38	0.4358	A	0.9794
876.9	11.4	0.5999	A	0.9794
869.5	11.5	0.4705	A	0.9794
863.8	11.58	0.1259	A	0.9794
860.2	11.63	2.109	A	0.9794
853	11.72	0.1461	A	0.9794
852.6	11.73	3.092	A	0.9794
849.8	11.77	0.1851	A	0.9794
846.1	11.82	0.1765	A	0.9794
843.8	11.85	1.638	A	0.9794
827	12.09	23.67	A	0.9794
814.5	12.28	9.189	A	0.9794
812.4	12.31	4.525	A	0.9794
808.5	12.37	0.4598	A	0.9794
800.6	12.49	0.5534	A	0.9794
793	12.61	2.013	A	0.9794
792.4	12.62	23.42	A	0.9794
787.7	12.7	2.332	A	0.9794
782.9	12.77	53	A	0.9794
782.2	12.78	25.84	A	0.9794
772	12.95	0.412	A	0.9794
767.8	13.02	2.345	A	0.9794
759.3	13.17	2.714	A	0.9794
754.3	13.26	77.49	A	0.9794
753.4	13.27	38.09	A	0.9794
746.4	13.4	0.2972	A	0.9794
743.2	13.45	8.617	A	0.9794
737.8	13.55	17.29	A	0.9794
733.2	13.64	0.1672	A	0.9794
731.6	13.67	2.582	A	0.9794
728	13.74	0.4596	A	0.9794
725.6	13.78	0.6135	A	0.9794
718.6	13.92	0.2577	A	0.9794
715.8	13.97	7.808	A	0.9794
712.7	14.03	9.303	A	0.9794
706.9	14.15	1.982	A	0.9794
702.5	14.23	0.9202	A	0.9794
689.4	14.5	1.84	A	0.9794
687	14.56	0.6423	A	0.9794
680.3	14.7	1.254	A	0.9794
675.6	14.8	0.615	A	0.9794
673.5	14.85	0.0765	A	0.9794
663.5	15.07	1.526	A	0.9794
654.2	15.29	0.6976	A	0.9794
643.1	15.55	0.4734	A	0.9794
632.5	15.81	2.03	A	0.9794
627.2	15.94	3.659	A	0.9794
625	16	0.679	A	0.9794
624.4	16.02	0.5452	A	0.9794
619.6	16.14	1.542	A	0.9794
616.1	16.23	0.3302	A	0.9794
611.6	16.35	9.1	A	0.9794
601.9	16.62	1.337	A	0.9794
594.5	16.82	0.1792	A	0.9794
585.5	17.08	0.1476	A	0.9794
573.8	17.43	6.103	A	0.9794
558.4	17.91	3.987	A	0.9794
556.6	17.97	7.928	A	0.9794
554	18.05	3.019	A	0.9794
553	18.08	1.613	A	0.9794
542.9	18.42	1.125	A	0.9794
540.6	18.5	0.4132	A	0.9794
534.8	18.7	0.7203	A	0.9794
528.8	18.91	0.773	A	0.9794
519.5	19.25	0.9318	A	0.9794
512.2	19.53	10.59	A	0.9794
502.1	19.92	0.4304	A	0.9794
496	20.16	0.3332	A	0.9794
489.6	20.43	1.064	A	0.9794
478.5	20.9	0.4323	A	0.9794
471.4	21.21	0.0775	A	0.9794
463.7	21.57	0.1863	A	0.9794
448.1	22.32	0.1129	A	0.9794
442.3	22.61	0.7447	A	0.9794
439.6	22.75	0.5054	A	0.9794
433.4	23.07	2.915	A	0.9794
425.9	23.48	0.2436	A	0.9794
418.5	23.89	0.131	A	0.9794
412.7	24.23	0.0455	A	0.9794
404.9	24.7	0.9354	A	0.9794
400.5	24.97	0.1159	A	0.9794
389.3	25.68	0.7029	A	0.9794
385.3	25.95	0.3799	A	0.9794
369	27.1	0.2383	A	0.9794
347	28.82	0.0562	A	0.9794
333.9	29.94	0.2245	A	0.9794
329.5	30.35	0.0471	A	0.9794
319.5	31.3	0.1005	A	0.9794
312.7	31.98	0.5043	A	0.9794
300.7	33.26	0.4025	A	0.9794
292.8	34.15	0.3408	A	0.9794
275.6	36.29	0.0708	A	0.9794
273	36.63	0.0402	A	0.9794
268.9	37.19	0.278	A	0.9794
259	38.61	0.0634	A	0.9794
248.3	40.28	0.0643	A	0.9794
224.8	44.49	0.6332	A	0.9794
198.3	50.43	0.181	A	0.9794
189.9	52.66	0.0065	A	0.9794
188	53.19	0.2439	A	0.9794
171.3	58.38	0.1661	A	0.9794
147.6	67.77	0.4423	A	0.9794
142.9	69.98	0.1005	A	0.9794
133.1	75.16	0.0155	A	0.9794
129.5	77.19	0.0102	A	0.9794
123.9	80.7	0.1661	A	0.9794
113	88.53	0.9194	A	0.9794
110.8	90.24	0.0458	A	0.9794
93.09	107.4	0.209	A	0.9794
75.38	132.7	0.1532	A	0.9794
70.9	141	0.1102	A	0.9794
57.03	175.4	0.1978	A	0.9794
53.32	187.6	0.24	A	0.9794
49.95	200.2	0.2909	A	0.9794
36.86	271.3	0.1185	A	0.9794
14.86	673	0.0014	A	0.9794
11.17	895.5	0.0026	A	0.9794
7.483	1336	0.0018	A	0.9794
6.371	1570	0.0027	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