NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3107	3.218	1.877	A	0.9595
3096	3.23	27.81	A	0.9595
3095	3.231	58.86	A	0.9595
3092	3.235	6.367	A	0.9595
3083	3.243	73.65	A	0.9595
3083	3.244	19.53	A	0.9595
3082	3.244	15.73	A	0.9595
3075	3.252	11.75	A	0.9595
3075	3.252	43.73	A	0.9595
3070	3.257	47.39	A	0.9595
3068	3.259	29.37	A	0.9595
3062	3.266	13.57	A	0.9595
3062	3.266	3.993	A	0.9595
3053	3.275	3.055	A	0.9595
3051	3.277	1.684	A	0.9595
3051	3.278	3.079	A	0.9595
3049	3.279	4.454	A	0.9595
3049	3.28	5.743	A	0.9595
3044	3.285	9.979	A	0.9595
1604	6.234	3.239	A	0.9523
1592	6.28	1.23	A	0.9523
1585	6.31	1.812	A	0.9523
1578	6.337	3.176	A	0.9523
1572	6.361	0.4568	A	0.9523
1539	6.497	2.242	A	0.9523
1531	6.531	2.834	A	0.9523
1528	6.546	4.882	A	0.9523
1525	6.558	3.68	A	0.9523
1507	6.634	19.17	A	0.9523
1495	6.69	1.032	A	0.9523
1478	6.765	1.893	A	0.9523
1472	6.792	21.74	A	0.9523
1464	6.83	2.296	A	0.9523
1451	6.894	1.029	A	0.9523
1437	6.96	4.339	A	0.9523
1428	7	3.739	A	0.9523
1418	7.051	3.857	A	0.9523
1409	7.099	2.478	A	0.9523
1387	7.208	0.6336	A	0.9523
1372	7.29	0.1384	A	0.9523
1366	7.321	1.189	A	0.9523
1359	7.361	1.68	A	0.9523
1345	7.437	1.133	A	0.9523
1339	7.47	1.723	A	0.9523
1333	7.502	5.948	A	0.9523
1328	7.528	0.49	A	0.9523
1317	7.59	1.474	A	0.9523
1315	7.602	2.886	A	0.9523
1296	7.717	3.348	A	0.9523
1288	7.766	3.179	A	0.9523
1280	7.814	2.627	A	0.9523
1257	7.955	2.659	A	0.9523
1252	7.99	0.5384	A	0.9523
1240	8.068	3.674	A	0.9523
1231	8.125	5.266	A	0.9523
1216	8.223	1.834	A	0.9523
1213	8.246	1.003	A	0.9523
1196	8.363	0.2259	A	0.9523
1185	8.441	2.111	A	0.9523
1177	8.497	2.119	A	0.9523
1174	8.521	0.3085	A	0.9523
1169	8.554	0.2871	A	0.9523
1161	8.616	0.2847	A	0.9523
1156	8.651	6.403	A	0.9523
1153	8.675	4.692	A	0.9523
1128	8.868	0.3808	A	0.9523
1104	9.055	0.3829	A	0.9523
1093	9.152	0.3782	A	0.9523
1060	9.431	0.5051	A	0.9523
1033	9.678	0.2831	A	0.9563
1029	9.718	4.331	A	0.9563
1020	9.808	2.692	A	0.9563
1006	9.936	1.742	A	0.9563
986.9	10.13	0.0616	A	0.9563
982.4	10.18	0.0349	A	0.9563
981	10.19	0.0091	A	0.9563
969.8	10.31	0.6849	A	0.9563
958.1	10.44	4.786	A	0.9563
944.8	10.58	4.518	A	0.9563
942.9	10.61	0.9564	A	0.9563
937.2	10.67	2.077	A	0.9563
931.7	10.73	0.513	A	0.9563
913.7	10.94	0.4593	A	0.9563
908.6	11.01	0.533	A	0.9563
895.3	11.17	25.21	A	0.9563
884.2	11.31	33.27	A	0.9563
873.3	11.45	24.57	A	0.9563
870.5	11.49	0.3317	A	0.9563
861.5	11.61	6.434	A	0.9563
854	11.71	7.445	A	0.9563
848.9	11.78	1.232	A	0.9563
843.2	11.86	5.696	A	0.9563
835.3	11.97	8.35	A	0.9563
802.8	12.46	0.4059	A	0.9563
793.4	12.6	14.53	A	0.9563
781.8	12.79	2.416	A	0.9563
777.5	12.86	39.62	A	0.9563
768.7	13.01	1.869	A	0.9563
755.1	13.24	1.181	A	0.9563
752.8	13.28	2.593	A	0.9563
750.8	13.32	0.8063	A	0.9563
743.8	13.44	8.105	A	0.9563
741.4	13.49	16.97	A	0.9563
736.6	13.58	60.67	A	0.9563
716.8	13.95	0.0594	A	0.9563
687.7	14.54	1.232	A	0.9563
670.7	14.91	5.204	A	0.9563
666.5	15	1.008	A	0.9563
651	15.36	6.538	A	0.9563
645.7	15.49	2.771	A	0.9563
635.2	15.74	4.417	A	0.9563
622.3	16.07	5.061	A	0.9563
602.2	16.61	0.9939	A	0.9563
601.4	16.63	5.207	A	0.9563
590.2	16.94	0.2105	A	0.9563
563.3	17.75	4.338	A	0.9563
545.2	18.34	3.237	A	0.9563
539.3	18.54	0.9615	A	0.9563
538.3	18.58	1.564	A	0.9563
530.3	18.86	3.66	A	0.9563
524.3	19.07	0.2871	A	0.9563
516.5	19.36	0.2668	A	0.9563
509.2	19.64	4.318	A	0.9563
474.4	21.08	10.04	A	0.9563
462.8	21.61	9.206	A	0.9563
433.8	23.05	0.2215	A	0.9563
426.4	23.45	0.1872	A	0.9563
408	24.51	2.352	A	0.9563
399	25.06	0.4232	A	0.9563
381	26.25	0.6823	A	0.9563
353.2	28.31	0.8547	A	0.9563
339.7	29.43	0.4134	A	0.9563
323	30.96	0.3215	A	0.9563
314.7	31.77	0.3173	A	0.9563
301.1	33.21	0.0996	A	0.9563
285	35.09	0.0534	A	0.9563
254.2	39.34	0.5187	A	0.9563
239.2	41.81	0.0785	A	0.9563
232.4	43.03	0.3218	A	0.9563
191.4	52.24	0.0836	A	0.9563
164.9	60.65	0.3826	A	0.9563
160.6	62.28	0.5931	A	0.9563
151.2	66.16	0.1488	A	0.9563
112.4	89	0.04	A	0.9563
103.2	96.92	1.206	A	0.9563
73.93	135.3	0.0232	A	0.9563
62.13	160.9	0.1553	A	0.9563
57.81	173	0.3095	A	0.9563
44.37	225.4	0.1613	A	0.9563
25.15	397.6	0.0471	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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