NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3118	3.208	26.5	A	0.9597
3109	3.216	13.65	A	0.9597
3082	3.245	29.76	A	0.9597
3081	3.245	74.96	A	0.9597
3081	3.245	18.53	A	0.9597
3081	3.246	1.166	A	0.9597
3072	3.255	7.277	A	0.9597
3072	3.256	12.41	A	0.9597
3067	3.26	0.1894	A	0.9597
3067	3.261	2.521	A	0.9597
3066	3.261	6.05	A	0.9597
3066	3.261	1.705	A	0.9597
3064	3.264	17.97	A	0.9597
3063	3.264	10.74	A	0.9597
3063	3.264	7.854	A	0.9597
3063	3.265	7.33	A	0.9597
3063	3.265	1.484	A	0.9597
3062	3.266	5.002	A	0.9597
2981	3.354	5.356	A	0.9597
2935	3.407	8.801	A	0.9597
1619	6.178	0.0334	A	0.9691
1615	6.192	7.821	A	0.9691
1608	6.217	1.771	A	0.9691
1596	6.264	7.568	A	0.9691
1596	6.265	47.56	A	0.9691
1585	6.309	1020	A	0.9691
1580	6.327	11.69	A	0.9691
1576	6.346	78.79	A	0.9691
1573	6.357	61.41	A	0.9691
1562	6.403	2.812	A	0.9691
1557	6.423	2.503	A	0.9691
1551	6.447	9.514	A	0.9691
1546	6.467	7.773	A	0.9691
1514	6.603	8.989	A	0.9691
1512	6.615	2.224	A	0.9691
1507	6.637	0.8139	A	0.9691
1504	6.647	75.13	A	0.9691
1495	6.689	223	A	0.9691
1489	6.715	22.91	A	0.9691
1479	6.763	10.16	A	0.9691
1473	6.788	8.123	A	0.9691
1468	6.814	9.902	A	0.9691
1467	6.817	1.16	A	0.9691
1462	6.838	12.15	A	0.9691
1456	6.867	1.58	A	0.9691
1456	6.868	10.92	A	0.9691
1448	6.905	23.73	A	0.9691
1446	6.916	1.138	A	0.9691
1435	6.969	3.688	A	0.9691
1429	6.997	0.1801	A	0.9691
1420	7.04	20.19	A	0.9691
1413	7.076	1.952	A	0.9691
1411	7.088	5.456	A	0.9691
1407	7.109	1.901	A	0.9691
1402	7.134	2.415	A	0.9691
1401	7.135	7.663	A	0.9691
1400	7.145	1.174	A	0.9691
1395	7.167	2.076	A	0.9691
1393	7.181	3.248	A	0.9691
1390	7.195	5.724	A	0.9691
1389	7.2	0.4395	A	0.9691
1381	7.24	46.36	A	0.9691
1377	7.264	9.806	A	0.9691
1372	7.286	15.32	A	0.9691
1369	7.306	104.2	A	0.9691
1362	7.343	45.48	A	0.9691
1360	7.354	10.25	A	0.9691
1342	7.454	10.15	A	0.9691
1339	7.468	17.26	A	0.9691
1319	7.584	44.44	A	0.9691
1312	7.623	270.4	A	0.9691
1302	7.678	2.142	A	0.9691
1300	7.692	0.8014	A	0.9691
1291	7.745	160.2	A	0.9691
1283	7.797	12.88	A	0.9691
1278	7.826	0.4968	A	0.9691
1274	7.848	1.925	A	0.9691
1266	7.898	20.7	A	0.9691
1260	7.934	12.45	A	0.9691
1254	7.976	366.6	A	0.9691
1249	8.009	32.05	A	0.9691
1234	8.103	50.46	A	0.9691
1222	8.184	9.773	A	0.9691
1204	8.307	5.322	A	0.9691
1195	8.37	15.51	A	0.9691
1185	8.441	41.97	A	0.9691
1181	8.464	6.406	A	0.9691
1175	8.509	16.59	A	0.9691
1168	8.56	17.68	A	0.9691
1163	8.598	36.52	A	0.9691
1155	8.656	1.084	A	0.9691
1153	8.676	0.0706	A	0.9691
1139	8.777	13.58	A	0.9691
1116	8.96	1.186	A	0.9691
1115	8.971	0.0172	A	0.9691
1096	9.122	7.854	A	0.9691
1081	9.247	3.364	A	0.9691
1069	9.351	16.23	A	0.9794
1062	9.416	4.104	A	0.9794
1031	9.704	0.7984	A	0.9794
1029	9.719	0.117	A	0.9794
1021	9.791	13.54	A	0.9794
993.5	10.07	12.44	A	0.9794
992.4	10.08	20.08	A	0.9794
984.4	10.16	0.397	A	0.9794
978	10.23	6.729	A	0.9794
970.6	10.3	0.0138	A	0.9794
969.9	10.31	0.0002	A	0.9794
966.5	10.35	0.1096	A	0.9794
963	10.38	0.1098	A	0.9794
962.4	10.39	1.125	A	0.9794
955.5	10.47	2.558	A	0.9794
942.6	10.61	36.6	A	0.9794
915.4	10.92	14.58	A	0.9794
905.8	11.04	128.9	A	0.9794
900.1	11.11	2.432	A	0.9794
895.4	11.17	26.36	A	0.9794
887.6	11.27	1.859	A	0.9794
884.4	11.31	1.105	A	0.9794
874.8	11.43	1.145	A	0.9794
850	11.76	0.9812	A	0.9794
831.8	12.02	0.1038	A	0.9794
826.9	12.09	0.5633	A	0.9794
826.2	12.1	14.84	A	0.9794
821.5	12.17	5.719	A	0.9794
819.6	12.2	0.8214	A	0.9794
818.9	12.21	1.095	A	0.9794
813.8	12.29	0.023	A	0.9794
805.7	12.41	2.343	A	0.9794
803	12.45	9.467	A	0.9794
794.5	12.59	0.1685	A	0.9794
790.5	12.65	43.95	A	0.9794
773.5	12.93	2.009	A	0.9794
749	13.35	2.863	A	0.9794
743.1	13.46	0	A	0.9794
742	13.48	0.0492	A	0.9794
740	13.51	0.7245	A	0.9794
737.9	13.55	0.0081	A	0.9794
736.2	13.58	0.0013	A	0.9794
735.4	13.6	0.0002	A	0.9794
733.9	13.63	0.0402	A	0.9794
731.9	13.66	0.0017	A	0.9794
705.4	14.18	12.1	A	0.9794
697.5	14.34	0.5702	A	0.9794
679.5	14.72	0.0367	A	0.9794
677.6	14.76	0.0927	A	0.9794
653.4	15.3	0.209	A	0.9794
646.2	15.47	0.3908	A	0.9794
643.5	15.54	0.82	A	0.9794
634.6	15.76	0.1625	A	0.9794
627.3	15.94	0.0045	A	0.9794
622.8	16.06	0.1465	A	0.9794
621.8	16.08	0.005	A	0.9794
616	16.23	0.2012	A	0.9794
613.1	16.31	0.165	A	0.9794
602.3	16.6	0.001	A	0.9794
599	16.69	0.0369	A	0.9794
596.9	16.75	2.153	A	0.9794
596.6	16.76	1.464	A	0.9794
586.7	17.04	0	A	0.9794
581	17.21	0.0053	A	0.9794
577.7	17.31	0.9098	A	0.9794
573	17.45	0.7371	A	0.9794
570.9	17.52	7.785	A	0.9794
569.4	17.56	0.3042	A	0.9794
564.1	17.73	5.502	A	0.9794
561.3	17.81	6.963	A	0.9794
561.2	17.82	0.7363	A	0.9794
546.7	18.29	0.2492	A	0.9794
540	18.52	0.6263	A	0.9794
534.7	18.7	0.0069	A	0.9794
527.1	18.97	0.0303	A	0.9794
524.4	19.07	0.0007	A	0.9794
502.3	19.91	3.059	A	0.9794
492.1	20.32	1.409	A	0.9794
488	20.49	0.1174	A	0.9794
481.5	20.77	1.06	A	0.9794
478.4	20.9	0.7461	A	0.9794
473.6	21.12	1.054	A	0.9794
448.1	22.32	0.0157	A	0.9794
446	22.42	0.045	A	0.9794
439.5	22.75	0.0001	A	0.9794
408.3	24.49	0.0909	A	0.9794
390.8	25.59	0.0699	A	0.9794
389.2	25.69	0.3226	A	0.9794
386.4	25.88	0.0036	A	0.9794
381	26.25	0	A	0.9794
376.4	26.56	0.9677	A	0.9794
371.9	26.89	0.0159	A	0.9794
371.5	26.92	0.0023	A	0.9794
347.2	28.8	0.0001	A	0.9794
345.3	28.96	0.0019	A	0.9794
342.6	29.18	2.345	A	0.9794
330.5	30.25	0.5295	A	0.9794
318.5	31.39	0.0433	A	0.9794
308.6	32.4	0.0929	A	0.9794
300.3	33.3	0	A	0.9794
298.6	33.49	0.0045	A	0.9794
289	34.61	0.0006	A	0.9794
265.4	37.68	0.7842	A	0.9794
250.2	39.97	1.764	A	0.9794
247.6	40.4	6.877	A	0.9794
243.7	41.03	0.0842	A	0.9794
231.5	43.19	0.4141	A	0.9794
230.3	43.43	3.144	A	0.9794
226.7	44.12	0.4456	A	0.9794
212.9	46.97	3.179	A	0.9794
209.6	47.72	0.0152	A	0.9794
159.6	62.65	0.0171	A	0.9794
142.5	70.16	0.2407	A	0.9794
137.5	72.72	0.051	A	0.9794
128.6	77.73	0	A	0.9794
118.5	84.42	0.0969	A	0.9794
103.3	96.77	0.0693	A	0.9794
72.81	137.4	0.0003	A	0.9794
54.82	182.4	0.6421	A	0.9794
53.16	188.1	3.745	A	0.9794
38.36	260.7	0.0006	A	0.9794
31	322.6	0.0145	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