NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	14.36	A	0.9595
3139	3.185	1.523	A	0.9595
3137	3.188	30.24	A	0.9595
3117	3.208	52.84	A	0.9595
3115	3.21	35.15	A	0.9595
3115	3.211	55.91	A	0.9595
3113	3.212	56.4	A	0.9595
3113	3.212	10.56	A	0.9595
3105	3.221	5.155	A	0.9595
3102	3.224	14.16	A	0.9595
3101	3.225	29.25	A	0.9595
3098	3.227	3.099	A	0.9595
3098	3.228	21.45	A	0.9595
3096	3.23	10.68	A	0.9595
3095	3.231	1.587	A	0.9595
3094	3.232	0.0272	A	0.9595
3092	3.235	2.43	A	0.9595
3091	3.235	3.994	A	0.9595
3085	3.242	10.82	A	0.9595
3075	3.252	36.81	A	0.9595
3075	3.252	58.8	A	0.9595
3065	3.263	41.81	A	0.9595
3064	3.264	5.012	A	0.9595
3063	3.264	45.49	A	0.9595
3063	3.264	1.582	A	0.9595
3063	3.265	7.941	A	0.9595
3059	3.269	0.666	A	0.9595
3059	3.269	0.5746	A	0.9595
1590	6.287	1.678	A	0.9523
1589	6.295	1.149	A	0.9523
1587	6.3	0.7149	A	0.9523
1579	6.333	4.438	A	0.9523
1578	6.336	11.97	A	0.9523
1578	6.338	4.003	A	0.9523
1576	6.345	5.228	A	0.9523
1575	6.35	27.46	A	0.9523
1574	6.354	1.217	A	0.9523
1573	6.357	10.45	A	0.9523
1566	6.386	2.22	A	0.9523
1564	6.393	0.6189	A	0.9523
1561	6.405	3.989	A	0.9523
1560	6.41	7.872	A	0.9523
1556	6.425	0.2167	A	0.9523
1553	6.44	0.3419	A	0.9523
1539	6.499	12.76	A	0.9523
1522	6.57	2.644	A	0.9523
1519	6.582	14.91	A	0.9523
1500	6.669	0.5294	A	0.9523
1487	6.724	2.346	A	0.9523
1485	6.735	0.0042	A	0.9523
1482	6.748	8.748	A	0.9523
1479	6.763	0.898	A	0.9523
1475	6.779	16.99	A	0.9523
1465	6.826	3.456	A	0.9523
1464	6.831	18.52	A	0.9523
1461	6.847	2.681	A	0.9523
1454	6.878	3.328	A	0.9523
1441	6.942	36.16	A	0.9523
1439	6.95	3.583	A	0.9523
1434	6.976	99.92	A	0.9523
1418	7.053	5.404	A	0.9523
1410	7.093	31.21	A	0.9523
1398	7.152	1.662	A	0.9523
1391	7.188	72.8	A	0.9523
1388	7.207	0.6182	A	0.9523
1378	7.257	5.754	A	0.9523
1367	7.314	3.93	A	0.9523
1353	7.39	1.839	A	0.9523
1344	7.442	0.9261	A	0.9523
1341	7.456	13.4	A	0.9523
1338	7.475	3.161	A	0.9523
1332	7.507	2.102	A	0.9523
1327	7.536	2.782	A	0.9523
1326	7.539	0.4012	A	0.9523
1322	7.562	1.477	A	0.9523
1318	7.589	1.057	A	0.9523
1317	7.594	0.3026	A	0.9523
1312	7.622	0.037	A	0.9523
1310	7.631	0.7349	A	0.9523
1305	7.663	5.779	A	0.9523
1301	7.684	0.7773	A	0.9523
1293	7.736	0.8095	A	0.9523
1292	7.742	0.4055	A	0.9523
1286	7.778	1.542	A	0.9523
1285	7.781	1.996	A	0.9523
1276	7.839	3.642	A	0.9523
1269	7.878	2.981	A	0.9523
1268	7.886	2.24	A	0.9523
1264	7.909	0.1826	A	0.9523
1260	7.936	0.327	A	0.9523
1254	7.974	7.75	A	0.9523
1248	8.013	1.803	A	0.9523
1245	8.035	4.332	A	0.9523
1237	8.082	0.2695	A	0.9523
1231	8.123	1.957	A	0.9523
1228	8.143	6.618	A	0.9523
1219	8.202	2.279	A	0.9523
1215	8.231	0.4603	A	0.9523
1204	8.307	0.4536	A	0.9523
1200	8.331	0.51	A	0.9523
1196	8.358	1.709	A	0.9523
1185	8.436	3.054	A	0.9523
1181	8.466	3.972	A	0.9523
1178	8.491	2.688	A	0.9523
1173	8.526	0.1245	A	0.9523
1147	8.721	0.2405	A	0.9523
1139	8.782	1.271	A	0.9523
1119	8.936	0.5702	A	0.9523
1116	8.963	4.097	A	0.9523
1112	8.99	6.362	A	0.9523
1108	9.027	0.15	A	0.9523
1106	9.042	1.507	A	0.9523
1100	9.09	1.783	A	0.9523
1092	9.161	0.1026	A	0.9523
1087	9.196	0.6269	A	0.9523
1082	9.238	0.7827	A	0.9523
1073	9.318	1.029	A	0.9523
1064	9.397	0.735	A	0.9523
1059	9.446	2.739	A	0.9563
1055	9.482	7.252	A	0.9563
1037	9.639	0.3142	A	0.9563
1021	9.79	0.0654	A	0.9563
1010	9.897	0.1984	A	0.9563
1002	9.985	0.4016	A	0.9563
998.4	10.02	1.264	A	0.9563
995.5	10.04	1.804	A	0.9563
982.5	10.18	0.006	A	0.9563
981.5	10.19	0.01	A	0.9563
971.5	10.29	0.592	A	0.9563
967.8	10.33	0.6558	A	0.9563
967.3	10.34	0.8656	A	0.9563
966.6	10.35	0.0213	A	0.9563
965	10.36	0.0112	A	0.9563
949.1	10.54	0.048	A	0.9563
940.8	10.63	0.114	A	0.9563
936.5	10.68	0.3933	A	0.9563
935.4	10.69	0.9922	A	0.9563
890.8	11.23	0.03	A	0.9563
890.4	11.23	0.3627	A	0.9563
889.8	11.24	3.011	A	0.9563
887.2	11.27	0.5233	A	0.9563
885	11.3	0.7458	A	0.9563
879.8	11.37	0.0809	A	0.9563
867.7	11.53	0.7975	A	0.9563
867.3	11.53	0.4589	A	0.9563
858.2	11.65	0.6778	A	0.9563
858	11.65	0.4435	A	0.9563
856.7	11.67	1.453	A	0.9563
854.4	11.7	14.62	A	0.9563
852.5	11.73	17.08	A	0.9563
846.3	11.82	4.043	A	0.9563
822.2	12.16	4.198	A	0.9563
820.4	12.19	0.2582	A	0.9563
814.7	12.27	0.0283	A	0.9563
810.3	12.34	1.758	A	0.9563
807.1	12.39	7.284	A	0.9563
795.3	12.57	5.779	A	0.9563
794.3	12.59	23.69	A	0.9563
791.6	12.63	1.979	A	0.9563
789.4	12.67	104.6	A	0.9563
777.8	12.86	0.1581	A	0.9563
768.7	13.01	0.9448	A	0.9563
764.5	13.08	18.95	A	0.9563
756.5	13.22	0.2145	A	0.9563
755.9	13.23	6.617	A	0.9563
753.3	13.28	120.3	A	0.9563
752.7	13.29	38.82	A	0.9563
744.7	13.43	24.02	A	0.9563
740.4	13.51	0.5185	A	0.9563
736.1	13.58	1.352	A	0.9563
733.4	13.63	0.7302	A	0.9563
725.7	13.78	0.8652	A	0.9563
724.3	13.81	0.3794	A	0.9563
714.7	13.99	5.1	A	0.9563
702.2	14.24	2.726	A	0.9563
700.4	14.28	0.6069	A	0.9563
697.5	14.34	9.187	A	0.9563
687.9	14.54	1.667	A	0.9563
682.4	14.65	0.4378	A	0.9563
677.6	14.76	0.2018	A	0.9563
662.2	15.1	0.0648	A	0.9563
658.5	15.19	0.0803	A	0.9563
646.1	15.48	3.489	A	0.9563
642.3	15.57	0.2532	A	0.9563
636.4	15.71	10.78	A	0.9563
630	15.87	4.437	A	0.9563
629.1	15.9	1.993	A	0.9563
625.3	15.99	2.354	A	0.9563
622.8	16.06	0.4106	A	0.9563
617.8	16.19	0.5107	A	0.9563
603.9	16.56	0.3251	A	0.9563
601.5	16.63	2.367	A	0.9563
592.2	16.89	0.4244	A	0.9563
585.4	17.08	1.211	A	0.9563
580.7	17.22	0.6343	A	0.9563
563.3	17.75	15.67	A	0.9563
551.8	18.12	3.658	A	0.9563
548.7	18.23	4.95	A	0.9563
548.3	18.24	11.15	A	0.9563
543.8	18.39	0.2142	A	0.9563
540	18.52	0.5993	A	0.9563
536.6	18.64	0.7682	A	0.9563
529.4	18.89	1.268	A	0.9563
513.6	19.47	0.2932	A	0.9563
506.2	19.75	0.5641	A	0.9563
499.6	20.02	5.218	A	0.9563
495.7	20.17	0.0648	A	0.9563
485.8	20.59	0.0611	A	0.9563
478.2	20.91	4.609	A	0.9563
475.2	21.04	0.2243	A	0.9563
460.8	21.7	0.1871	A	0.9563
454.8	21.99	0.2061	A	0.9563
448.5	22.3	0.5606	A	0.9563
435.3	22.97	1.337	A	0.9563
430.3	23.24	1.257	A	0.9563
426.8	23.43	0.5308	A	0.9563
416.3	24.02	0.0293	A	0.9563
412.1	24.27	0.7168	A	0.9563
404.8	24.7	0.0642	A	0.9563
395.9	25.26	0.2327	A	0.9563
389.7	25.66	0.2887	A	0.9563
366.1	27.31	0.1942	A	0.9563
348.3	28.71	0.2262	A	0.9563
343.1	29.15	0.0104	A	0.9563
341.5	29.28	0.0892	A	0.9563
330.5	30.26	0.1302	A	0.9563
326.4	30.64	0.0382	A	0.9563
314.2	31.82	0.488	A	0.9563
306.8	32.59	0.4671	A	0.9563
296.3	33.75	1.141	A	0.9563
287.7	34.75	0.1402	A	0.9563
278.7	35.88	0.0225	A	0.9563
269.4	37.12	0.21	A	0.9563
267.1	37.44	0.167	A	0.9563
257.1	38.9	0.4079	A	0.9563
231.4	43.22	0.7196	A	0.9563
205	48.78	0.2258	A	0.9563
200.1	49.96	0.4484	A	0.9563
180.5	55.39	0.0393	A	0.9563
172.3	58.04	0.1008	A	0.9563
147.3	67.87	0.539	A	0.9563
138.6	72.16	0.0074	A	0.9563
131.7	75.95	0.3726	A	0.9563
119.9	83.41	0.0179	A	0.9563
118.6	84.31	0.039	A	0.9563
115.6	86.52	0.0273	A	0.9563
110.6	90.45	0.3421	A	0.9563
106.8	93.61	1.422	A	0.9563
77.54	129	1.127	A	0.9563
70.1	142.6	0.0063	A	0.9563
65.84	151.9	0.2463	A	0.9563
54.2	184.5	0.2927	A	0.9563
48.95	204.3	0.048	A	0.9563
29.23	342.1	0.0386	A	0.9563
14.56	686.9	0.0002	A	0.9563
12.84	778.8	0.0007	A	0.9563
8.673	1153	0.0015	A	0.9563
5.183	1929	0.0048	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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