NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3119	3.206	4.425	A	0.9595
3110	3.215	6.646	A	0.9595
3102	3.223	4.048	A	0.9595
3102	3.224	33.95	A	0.9595
3100	3.225	45.93	A	0.9595
3098	3.228	30.83	A	0.9595
3087	3.239	29.37	A	0.9595
3087	3.239	3.19	A	0.9595
3081	3.246	56.38	A	0.9595
3077	3.249	17.38	A	0.9595
3074	3.253	31.88	A	0.9595
3072	3.255	45.46	A	0.9595
3062	3.265	19.97	A	0.9595
3062	3.266	8.344	A	0.9595
3059	3.269	4.521	A	0.9595
3057	3.271	8.598	A	0.9595
3055	3.274	4.536	A	0.9595
3051	3.278	2.224	A	0.9595
3050	3.278	2.023	A	0.9595
1592	6.281	0.804	A	0.9523
1581	6.327	2.6	A	0.9523
1580	6.33	4.68	A	0.9523
1577	6.343	1.769	A	0.9523
1545	6.474	8.876	A	0.9523
1538	6.502	1.569	A	0.9523
1534	6.519	0.7873	A	0.9523
1524	6.56	0.9819	A	0.9523
1521	6.576	3.711	A	0.9523
1507	6.634	6.534	A	0.9523
1498	6.678	5.046	A	0.9523
1484	6.739	2.529	A	0.9523
1474	6.783	22.31	A	0.9523
1457	6.862	8.987	A	0.9523
1446	6.913	9.801	A	0.9523
1441	6.938	5.561	A	0.9523
1436	6.964	2.046	A	0.9523
1420	7.043	4.987	A	0.9523
1413	7.077	2.658	A	0.9523
1386	7.216	1.884	A	0.9523
1379	7.253	6.426	A	0.9523
1358	7.365	2.83	A	0.9523
1349	7.412	2.592	A	0.9523
1338	7.472	2.477	A	0.9523
1332	7.508	1.206	A	0.9523
1320	7.576	1.657	A	0.9523
1317	7.592	1.538	A	0.9523
1304	7.669	0.1767	A	0.9523
1298	7.702	1.85	A	0.9523
1285	7.78	1.728	A	0.9523
1273	7.855	2.584	A	0.9523
1268	7.885	6.451	A	0.9523
1258	7.947	0.3109	A	0.9523
1239	8.069	4.793	A	0.9523
1232	8.114	2.275	A	0.9523
1220	8.198	1.119	A	0.9523
1212	8.25	1.808	A	0.9523
1202	8.316	2.302	A	0.9523
1201	8.327	0.7628	A	0.9523
1180	8.473	2.053	A	0.9523
1177	8.498	2.439	A	0.9523
1170	8.549	0.1099	A	0.9523
1168	8.559	1.08	A	0.9523
1160	8.622	1.144	A	0.9523
1143	8.747	1.205	A	0.9523
1136	8.806	0.2724	A	0.9523
1120	8.929	0.4054	A	0.9523
1093	9.147	2.123	A	0.9523
1077	9.288	0.143	A	0.9523
1065	9.392	0.5736	A	0.9523
1052	9.506	1.821	A	0.9563
1045	9.57	3.137	A	0.9563
1026	9.742	2.341	A	0.9563
1026	9.743	5.591	A	0.9563
1005	9.954	0.619	A	0.9563
996.3	10.04	0.9082	A	0.9563
994.7	10.05	0.1685	A	0.9563
981.5	10.19	0.0156	A	0.9563
968.8	10.32	0.2182	A	0.9563
966.7	10.34	1.102	A	0.9563
958.8	10.43	0.3113	A	0.9563
955.1	10.47	0.4567	A	0.9563
951.8	10.51	0.5607	A	0.9563
941.8	10.62	2.136	A	0.9563
907	11.03	5.312	A	0.9563
897.5	11.14	1.407	A	0.9563
892.7	11.2	20.97	A	0.9563
876.2	11.41	2.478	A	0.9563
873.8	11.44	0.8773	A	0.9563
867.2	11.53	3.932	A	0.9563
861.8	11.6	2.394	A	0.9563
857.4	11.66	5.787	A	0.9563
847.3	11.8	5.058	A	0.9563
835.2	11.97	1.08	A	0.9563
818	12.23	28.69	A	0.9563
804.9	12.42	5.078	A	0.9563
784.6	12.75	13.65	A	0.9563
780.9	12.81	18.9	A	0.9563
766.3	13.05	9.255	A	0.9563
762.1	13.12	72.68	A	0.9563
751.3	13.31	18.71	A	0.9563
746.7	13.39	64.11	A	0.9563
744.2	13.44	0.7849	A	0.9563
740.3	13.51	2.725	A	0.9563
735.2	13.6	2.716	A	0.9563
702.8	14.23	5.331	A	0.9563
692.9	14.43	1.232	A	0.9563
675.5	14.8	0.4708	A	0.9563
672.6	14.87	5.144	A	0.9563
664	15.06	1.206	A	0.9563
648.1	15.43	1.876	A	0.9563
619.4	16.15	0.1523	A	0.9563
614.7	16.27	3.768	A	0.9563
601.2	16.63	0.9393	A	0.9563
598.2	16.72	1.82	A	0.9563
583.4	17.14	9.505	A	0.9563
566.9	17.64	4.208	A	0.9563
557.5	17.94	1.542	A	0.9563
552.8	18.09	5.545	A	0.9563
543	18.42	0.5169	A	0.9563
532.1	18.8	6.974	A	0.9563
518.3	19.29	0.2739	A	0.9563
505.8	19.77	1.847	A	0.9563
495.7	20.18	1.874	A	0.9563
476.3	20.99	3.639	A	0.9563
464.4	21.53	3.431	A	0.9563
458.3	21.82	1.938	A	0.9563
441	22.68	0.8051	A	0.9563
425.8	23.48	2.252	A	0.9563
406.2	24.62	0.2237	A	0.9563
392.6	25.47	1.135	A	0.9563
357.6	27.96	0.3264	A	0.9563
342	29.24	0.245	A	0.9563
315.3	31.71	0.0618	A	0.9563
313.8	31.87	3.712	A	0.9563
297	33.67	1.203	A	0.9563
271.6	36.83	0.1501	A	0.9563
260.1	38.45	1.095	A	0.9563
246.8	40.52	0.1597	A	0.9563
216.4	46.21	0.6357	A	0.9563
188.7	53.01	0.5862	A	0.9563
180.4	55.43	0.1543	A	0.9563
176.1	56.78	0.2427	A	0.9563
144.1	69.37	0.1137	A	0.9563
119.6	83.61	0.4	A	0.9563
102.7	97.38	0.5867	A	0.9563
78.11	128	0.2391	A	0.9563
76.87	130.1	0.1274	A	0.9563
62.02	161.2	0.3736	A	0.9563
48.01	208.3	0.1437	A	0.9563
24.4	409.8	0.0343	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