NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	17.12	A	0.9595
3123	3.202	8.018	A	0.9595
3112	3.213	1.475	A	0.9595
3110	3.216	6.562	A	0.9595
3104	3.222	20.74	A	0.9595
3101	3.225	49.8	A	0.9595
3088	3.239	24.16	A	0.9595
3085	3.242	1.81	A	0.9595
3081	3.245	65.07	A	0.9595
3078	3.249	21.19	A	0.9595
3077	3.25	58.64	A	0.9595
3063	3.265	29.36	A	0.9595
3063	3.265	20.95	A	0.9595
3061	3.267	4.457	A	0.9595
3060	3.268	3.169	A	0.9595
3057	3.271	10.75	A	0.9595
3053	3.276	10.13	A	0.9595
3050	3.278	1.559	A	0.9595
3049	3.279	1.287	A	0.9595
1592	6.281	0.8134	A	0.9523
1582	6.319	7.475	A	0.9523
1578	6.338	2.184	A	0.9523
1573	6.357	1.69	A	0.9523
1549	6.458	9.252	A	0.9523
1537	6.504	1.19	A	0.9523
1534	6.518	0.3271	A	0.9523
1523	6.568	0.9545	A	0.9523
1520	6.58	1.424	A	0.9523
1501	6.664	5.181	A	0.9523
1497	6.679	0.2837	A	0.9523
1489	6.717	19.52	A	0.9523
1475	6.779	23.3	A	0.9523
1464	6.83	0.8275	A	0.9523
1448	6.908	21.32	A	0.9523
1435	6.968	1.334	A	0.9523
1429	7	3.119	A	0.9523
1422	7.034	2.362	A	0.9523
1418	7.054	5.607	A	0.9523
1401	7.138	3.828	A	0.9523
1386	7.213	3.454	A	0.9523
1371	7.293	8.077	A	0.9523
1351	7.403	0.4882	A	0.9523
1332	7.507	1.084	A	0.9523
1324	7.552	1.059	A	0.9523
1322	7.567	2.408	A	0.9523
1311	7.626	0.7943	A	0.9523
1303	7.673	0.6202	A	0.9523
1294	7.725	0.7569	A	0.9523
1292	7.739	3.523	A	0.9523
1271	7.867	0.3964	A	0.9523
1260	7.934	0.6123	A	0.9523
1251	7.992	1.136	A	0.9523
1237	8.081	1.298	A	0.9523
1231	8.126	5.171	A	0.9523
1218	8.213	1.772	A	0.9523
1211	8.257	0.4562	A	0.9523
1202	8.319	1.514	A	0.9523
1197	8.355	0.5288	A	0.9523
1188	8.419	1.011	A	0.9523
1174	8.515	0.3762	A	0.9523
1171	8.543	0.6765	A	0.9523
1167	8.565	0.8433	A	0.9523
1161	8.61	1.991	A	0.9523
1143	8.747	0.5397	A	0.9523
1134	8.822	2.775	A	0.9523
1123	8.902	3.057	A	0.9523
1105	9.053	0.2216	A	0.9523
1094	9.139	1.62	A	0.9523
1074	9.313	0.1908	A	0.9523
1055	9.479	1.783	A	0.9563
1052	9.504	1.961	A	0.9563
1032	9.694	3.623	A	0.9563
1025	9.753	3.201	A	0.9563
1007	9.926	0.7201	A	0.9563
1000	9.996	0.5853	A	0.9563
980.9	10.19	0.3961	A	0.9563
979.9	10.21	0.2781	A	0.9563
976.3	10.24	0.0966	A	0.9563
969.9	10.31	0.0188	A	0.9563
966.8	10.34	1.118	A	0.9563
963	10.38	2.594	A	0.9563
951.8	10.51	2.747	A	0.9563
939.3	10.65	1.719	A	0.9563
915.7	10.92	0.7043	A	0.9563
907	11.03	1.245	A	0.9563
878.2	11.39	1.054	A	0.9563
873.9	11.44	22.82	A	0.9563
869.4	11.5	2.708	A	0.9563
865.6	11.55	0.8666	A	0.9563
850.8	11.75	6.638	A	0.9563
834.5	11.98	4.04	A	0.9563
821	12.18	38.74	A	0.9563
813.7	12.29	10.75	A	0.9563
811.1	12.33	5.003	A	0.9563
804	12.44	3.304	A	0.9563
794.3	12.59	3.127	A	0.9563
788.4	12.68	6.064	A	0.9563
767.8	13.02	17.65	A	0.9563
760.1	13.16	40.22	A	0.9563
759.3	13.17	2.01	A	0.9563
754.1	13.26	52.88	A	0.9563
746	13.4	35.74	A	0.9563
742.4	13.47	2.776	A	0.9563
733.5	13.63	4.106	A	0.9563
712.8	14.03	0.8846	A	0.9563
688.2	14.53	4.849	A	0.9563
679.8	14.71	8.695	A	0.9563
676.1	14.79	2.103	A	0.9563
664.6	15.05	20.57	A	0.9563
638.3	15.67	4.445	A	0.9563
626.1	15.97	1.922	A	0.9563
620.2	16.12	1.793	A	0.9563
609.5	16.41	3.595	A	0.9563
597.8	16.73	0.6838	A	0.9563
588.9	16.98	5.981	A	0.9563
576.3	17.35	4.713	A	0.9563
545.3	18.34	2.785	A	0.9563
541.4	18.47	1.106	A	0.9563
529.6	18.88	2.213	A	0.9563
525	19.05	7.154	A	0.9563
513.2	19.48	0.7379	A	0.9563
502.6	19.9	4.606	A	0.9563
498.5	20.06	4.203	A	0.9563
476.6	20.98	6.35	A	0.9563
465.7	21.47	0.3432	A	0.9563
460.2	21.73	5.672	A	0.9563
440.2	22.72	1.333	A	0.9563
418	23.93	1.95	A	0.9563
413.7	24.17	0.5509	A	0.9563
395.1	25.31	1.47	A	0.9563
370.4	27	0.9457	A	0.9563
351.7	28.43	1.555	A	0.9563
318.7	31.38	1.716	A	0.9563
304.3	32.86	0.1727	A	0.9563
295.8	33.8	0.6897	A	0.9563
267.3	37.42	0.4143	A	0.9563
246.4	40.58	0.1053	A	0.9563
230.5	43.39	0.4243	A	0.9563
224.7	44.51	0.0968	A	0.9563
206.8	48.36	0.2546	A	0.9563
184.3	54.27	0.1081	A	0.9563
176.9	56.53	3.162	A	0.9563
145.4	68.77	0.115	A	0.9563
112.3	89.07	0.1295	A	0.9563
109.5	91.36	0.1392	A	0.9563
92.1	108.6	0.1854	A	0.9563
82.9	120.6	0.4228	A	0.9563
55.98	178.6	0.1204	A	0.9563
36.55	273.6	0.0004	A	0.9563
28.76	347.8	0.1201	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