NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3119	3.206	57.81	A	0.9597
3118	3.208	73.27	A	0.9597
3116	3.21	68.41	A	0.9597
3115	3.21	56.26	A	0.9597
3114	3.212	4.496	A	0.9597
3113	3.212	7.947	A	0.9597
3110	3.215	0.987	A	0.9597
3108	3.218	10.14	A	0.9597
3107	3.219	6.981	A	0.9597
3097	3.229	2.161	A	0.9597
3096	3.23	1.771	A	0.9597
3094	3.232	0.9036	A	0.9597
3094	3.233	5.24	A	0.9597
3092	3.235	0.2116	A	0.9597
3089	3.238	4.244	A	0.9597
3086	3.241	2.645	A	0.9597
3084	3.242	1.084	A	0.9597
3083	3.244	3.206	A	0.9597
3073	3.254	49	A	0.9597
3065	3.263	44.92	A	0.9597
3064	3.264	48.33	A	0.9597
3064	3.264	14.67	A	0.9597
3063	3.265	0.1502	A	0.9597
3059	3.269	2.021	A	0.9597
1616	6.187	0.0908	A	0.9691
1614	6.195	0.1616	A	0.9691
1609	6.216	2.575	A	0.9691
1608	6.217	6.014	A	0.9691
1606	6.225	1.17	A	0.9691
1602	6.243	6.408	A	0.9691
1601	6.246	3.98	A	0.9691
1600	6.249	9.68	A	0.9691
1599	6.255	11.93	A	0.9691
1594	6.273	7.863	A	0.9691
1591	6.284	2.464	A	0.9691
1589	6.294	3.397	A	0.9691
1588	6.298	2.018	A	0.9691
1579	6.333	1.763	A	0.9691
1566	6.388	0.0845	A	0.9691
1561	6.406	0.195	A	0.9691
1554	6.435	0.1407	A	0.9691
1552	6.445	1.279	A	0.9691
1546	6.47	1.69	A	0.9691
1537	6.504	0.232	A	0.9691
1525	6.559	1.32	A	0.9691
1516	6.597	0.4725	A	0.9691
1501	6.661	5.133	A	0.9691
1496	6.685	2.206	A	0.9691
1493	6.698	6.342	A	0.9691
1486	6.73	14.56	A	0.9691
1480	6.756	7.442	A	0.9691
1470	6.803	0.4579	A	0.9691
1466	6.821	12.71	A	0.9691
1461	6.846	9.884	A	0.9691
1456	6.87	0.7247	A	0.9691
1447	6.909	7.116	A	0.9691
1444	6.923	2.882	A	0.9691
1432	6.985	7.176	A	0.9691
1430	6.991	3.595	A	0.9691
1413	7.078	0.3663	A	0.9691
1408	7.101	2.675	A	0.9691
1406	7.11	3.949	A	0.9691
1401	7.14	3.763	A	0.9691
1396	7.164	0.707	A	0.9691
1385	7.221	3.521	A	0.9691
1383	7.232	10.97	A	0.9691
1375	7.27	3.502	A	0.9691
1372	7.289	17.61	A	0.9691
1366	7.321	20.43	A	0.9691
1361	7.347	4.334	A	0.9691
1361	7.349	9.478	A	0.9691
1357	7.369	2.671	A	0.9691
1346	7.429	1.397	A	0.9691
1343	7.448	2.253	A	0.9691
1340	7.463	0.1479	A	0.9691
1339	7.467	1.743	A	0.9691
1337	7.48	2.67	A	0.9691
1335	7.491	0.3298	A	0.9691
1332	7.51	5.528	A	0.9691
1325	7.544	10.73	A	0.9691
1323	7.556	12.18	A	0.9691
1318	7.585	3.17	A	0.9691
1314	7.609	4.144	A	0.9691
1306	7.658	3.401	A	0.9691
1303	7.677	11.58	A	0.9691
1293	7.735	0.9116	A	0.9691
1288	7.765	8.282	A	0.9691
1285	7.782	2.337	A	0.9691
1277	7.831	2.626	A	0.9691
1270	7.876	3.848	A	0.9691
1263	7.915	9.667	A	0.9691
1258	7.948	2.349	A	0.9691
1248	8.013	2.333	A	0.9691
1243	8.046	0.7382	A	0.9691
1239	8.074	2.45	A	0.9691
1237	8.086	1.401	A	0.9691
1232	8.114	0.1757	A	0.9691
1223	8.177	1.803	A	0.9691
1218	8.21	0.4821	A	0.9691
1215	8.231	1.173	A	0.9691
1209	8.269	0.4438	A	0.9691
1198	8.345	0.1425	A	0.9691
1196	8.364	0.0187	A	0.9691
1177	8.496	0.0756	A	0.9691
1171	8.538	4.516	A	0.9691
1168	8.559	0.2212	A	0.9691
1163	8.599	0.1282	A	0.9691
1154	8.665	1.149	A	0.9691
1147	8.717	0.6657	A	0.9691
1143	8.748	1.408	A	0.9691
1135	8.812	14.51	A	0.9691
1124	8.898	1.341	A	0.9691
1114	8.98	1.989	A	0.9691
1100	9.088	1.616	A	0.9691
1098	9.111	1.601	A	0.9691
1097	9.119	1.425	A	0.9691
1088	9.194	1.069	A	0.9691
1083	9.23	1.23	A	0.9794
1082	9.24	2.108	A	0.9691
1075	9.304	0.1466	A	0.9794
1061	9.427	1.668	A	0.9794
1055	9.476	4.763	A	0.9794
1008	9.922	0.2611	A	0.9794
1005	9.95	0.5427	A	0.9794
985.7	10.14	0.389	A	0.9794
984.8	10.15	0.5522	A	0.9794
957.9	10.44	0.0004	A	0.9794
946.3	10.57	0.222	A	0.9794
946.2	10.57	0.3323	A	0.9794
942.4	10.61	0.1365	A	0.9794
940.3	10.63	0.0596	A	0.9794
936.8	10.67	0.2478	A	0.9794
933	10.72	0.0362	A	0.9794
925.5	10.8	0.2294	A	0.9794
914.9	10.93	0.1769	A	0.9794
908.1	11.01	0.1427	A	0.9794
900.4	11.11	0.2662	A	0.9794
895.4	11.17	0.9551	A	0.9794
888.3	11.26	0.1988	A	0.9794
880.3	11.36	0.3542	A	0.9794
875.5	11.42	0.0764	A	0.9794
874.6	11.43	0.897	A	0.9794
869.1	11.51	0.3351	A	0.9794
862.8	11.59	0.1082	A	0.9794
857.2	11.67	0.1598	A	0.9794
850.6	11.76	0.0827	A	0.9794
844.2	11.85	0.005	A	0.9794
842.1	11.88	0.8514	A	0.9794
820.2	12.19	1.015	A	0.9794
815.4	12.26	4.001	A	0.9794
806.2	12.4	6.079	A	0.9794
805.6	12.41	2.266	A	0.9794
804.3	12.43	1.968	A	0.9794
800.2	12.5	13.71	A	0.9794
798.4	12.53	26.09	A	0.9794
794.3	12.59	2.855	A	0.9794
791.8	12.63	1.178	A	0.9794
788.9	12.68	41.32	A	0.9794
786.3	12.72	6.002	A	0.9794
775.7	12.89	117.8	A	0.9794
770.3	12.98	1.945	A	0.9794
754.2	13.26	54.41	A	0.9794
746.7	13.39	0.7792	A	0.9794
745.3	13.42	0.4711	A	0.9794
730.1	13.7	4.825	A	0.9794
728.5	13.73	0.2476	A	0.9794
723.5	13.82	0.0841	A	0.9794
721.6	13.86	4.851	A	0.9794
717.5	13.94	3.043	A	0.9794
715.5	13.98	0.2626	A	0.9794
714.1	14	2.356	A	0.9794
709.4	14.1	1.843	A	0.9794
707.2	14.14	0.2642	A	0.9794
705.4	14.18	0.2909	A	0.9794
702	14.24	0.034	A	0.9794
694.4	14.4	0.9616	A	0.9794
673.4	14.85	6.276	A	0.9794
673	14.86	0.103	A	0.9794
657.1	15.22	0.1676	A	0.9794
655.1	15.26	1.464	A	0.9794
649.3	15.4	0.2206	A	0.9794
649	15.41	0.733	A	0.9794
641.6	15.59	0.0372	A	0.9794
634.4	15.76	0.0716	A	0.9794
628.2	15.92	0.6328	A	0.9794
627.8	15.93	1.017	A	0.9794
624.3	16.02	7.172	A	0.9794
618.7	16.16	0.0546	A	0.9794
614.8	16.26	8.172	A	0.9794
612.1	16.34	0.6805	A	0.9794
610.3	16.39	0.0225	A	0.9794
605.4	16.52	0.6673	A	0.9794
599.6	16.68	0.0272	A	0.9794
597.8	16.73	0.2204	A	0.9794
586.4	17.05	1.195	A	0.9794
585	17.09	0.0515	A	0.9794
578	17.3	0.0142	A	0.9794
571.2	17.51	0.2826	A	0.9794
566.6	17.65	0.4937	A	0.9794
565.8	17.68	0.0524	A	0.9794
560.3	17.85	0.269	A	0.9794
552.4	18.1	0.3918	A	0.9794
550.6	18.16	0.4156	A	0.9794
542.1	18.45	1.101	A	0.9794
538.2	18.58	1.417	A	0.9794
536.4	18.64	0.0809	A	0.9794
534.6	18.71	0.5355	A	0.9794
528.8	18.91	3.026	A	0.9794
515.7	19.39	0.0627	A	0.9794
510.9	19.57	0.0656	A	0.9794
506	19.76	2.036	A	0.9794
493	20.28	0.4275	A	0.9794
488.2	20.48	0.09	A	0.9794
487.6	20.51	1.896	A	0.9794
484.2	20.65	0.1562	A	0.9794
474.1	21.09	0.0282	A	0.9794
468.3	21.35	0.3445	A	0.9794
464.3	21.54	0.3889	A	0.9794
457.8	21.84	1.652	A	0.9794
447.6	22.34	0.7122	A	0.9794
432.3	23.13	0.1713	A	0.9794
415.2	24.09	0.36	A	0.9794
414.5	24.13	0.0781	A	0.9794
396.9	25.2	0.0201	A	0.9794
391.1	25.57	1.155	A	0.9794
387.3	25.82	0.3021	A	0.9794
378.3	26.43	0.0963	A	0.9794
365.5	27.36	0.0058	A	0.9794
354.3	28.22	0.0086	A	0.9794
350	28.57	0.0264	A	0.9794
336.6	29.71	0.4726	A	0.9794
334.8	29.87	0.2314	A	0.9794
330.7	30.24	0.0051	A	0.9794
324.1	30.86	0.0701	A	0.9794
306.8	32.59	0.2232	A	0.9794
300.5	33.27	0.0641	A	0.9794
300.2	33.31	0.0387	A	0.9794
296.6	33.71	0.0427	A	0.9794
284.2	35.19	1.316	A	0.9794
279.5	35.78	0.1424	A	0.9794
272.7	36.67	0.0121	A	0.9794
270.6	36.96	0.5303	A	0.9794
251.1	39.83	0.5233	A	0.9794
233.8	42.76	0.0272	A	0.9794
210.5	47.5	0.0342	A	0.9794
200	50.01	0.1089	A	0.9794
197.4	50.66	0.0284	A	0.9794
196.3	50.94	0.268	A	0.9794
162.9	61.4	0.2815	A	0.9794
136.8	73.08	0.5564	A	0.9794
133.6	74.85	0.375	A	0.9794
128.7	77.69	0.0265	A	0.9794
122.6	81.55	0.006	A	0.9794
112.2	89.13	0.3151	A	0.9794
109.8	91.04	0.0036	A	0.9794
98.08	102	0.0293	A	0.9794
74.14	134.9	0.0288	A	0.9794
67.8	147.5	1.545	A	0.9794
36.01	277.7	0.0017	A	0.9794
31.6	316.5	0.089	A	0.9794
26.58	376.2	0.0013	A	0.9794
17.82	561.3	0.026	A	0.9794
8.191	1221	0.0004	A	0.9794
6.09	1642	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