NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	18.38	A	0.9595
3105	3.221	3.365	A	0.9595
3104	3.222	29.51	A	0.9595
3099	3.227	36.72	A	0.9595
3094	3.232	21.81	A	0.9595
3084	3.243	12.19	A	0.9595
3082	3.244	7.399	A	0.9595
3082	3.245	57.24	A	0.9595
3081	3.246	50.85	A	0.9595
3077	3.25	20.4	A	0.9595
3074	3.253	37.26	A	0.9595
3063	3.264	14.39	A	0.9595
3062	3.266	19.09	A	0.9595
3061	3.267	15.15	A	0.9595
3057	3.271	8.099	A	0.9595
3056	3.272	10.63	A	0.9595
3051	3.278	1.832	A	0.9595
3050	3.278	0.7689	A	0.9595
3050	3.278	2.859	A	0.9595
1590	6.29	1.525	A	0.9523
1589	6.293	0.9826	A	0.9523
1584	6.312	1.576	A	0.9523
1569	6.372	9.264	A	0.9523
1566	6.384	7.362	A	0.9523
1538	6.502	3.851	A	0.9523
1528	6.545	0.3489	A	0.9523
1524	6.562	1.06	A	0.9523
1521	6.574	0.2618	A	0.9523
1508	6.631	0.4577	A	0.9523
1494	6.692	9.848	A	0.9523
1486	6.73	0.2256	A	0.9523
1475	6.779	12.59	A	0.9523
1467	6.815	3.017	A	0.9523
1465	6.825	7.864	A	0.9523
1437	6.96	4.303	A	0.9523
1428	7.003	0.8723	A	0.9523
1425	7.016	2.164	A	0.9523
1420	7.041	2.065	A	0.9523
1406	7.113	2.356	A	0.9523
1387	7.211	2.372	A	0.9523
1370	7.297	5.137	A	0.9523
1350	7.406	3.046	A	0.9523
1343	7.447	0.837	A	0.9523
1335	7.492	0.6165	A	0.9523
1329	7.524	0.6648	A	0.9523
1320	7.576	4.995	A	0.9523
1315	7.603	2.339	A	0.9523
1304	7.671	0.2386	A	0.9523
1287	7.77	1.094	A	0.9523
1272	7.864	0.3542	A	0.9523
1261	7.928	1.714	A	0.9523
1257	7.959	3.172	A	0.9523
1244	8.041	6.336	A	0.9523
1236	8.091	5.185	A	0.9523
1228	8.14	0.5328	A	0.9523
1214	8.238	5.362	A	0.9523
1208	8.276	0.7797	A	0.9523
1203	8.315	2.132	A	0.9523
1192	8.393	1.165	A	0.9523
1186	8.428	0.1844	A	0.9523
1176	8.507	0.3015	A	0.9523
1169	8.551	2.755	A	0.9523
1166	8.575	4.302	A	0.9523
1156	8.651	0.0739	A	0.9523
1154	8.669	1.344	A	0.9523
1140	8.773	0.3275	A	0.9523
1119	8.936	1.448	A	0.9523
1090	9.174	0.1786	A	0.9523
1080	9.258	0.1906	A	0.9523
1034	9.671	5.772	A	0.9563
1032	9.689	1.759	A	0.9563
1031	9.701	3.344	A	0.9563
1010	9.904	0.0719	A	0.9563
1002	9.982	0.8019	A	0.9563
984.8	10.15	0.1356	A	0.9563
984.5	10.16	0.0362	A	0.9563
977.5	10.23	1.092	A	0.9563
967.9	10.33	1.355	A	0.9563
955.2	10.47	1.503	A	0.9563
952.2	10.5	1.115	A	0.9563
944	10.59	3.77	A	0.9563
940.1	10.64	1.642	A	0.9563
896.4	11.16	0.425	A	0.9563
888.2	11.26	4.354	A	0.9563
879.8	11.37	27.59	A	0.9563
870.6	11.49	2.334	A	0.9563
867.7	11.53	3.822	A	0.9563
866.5	11.54	12.35	A	0.9563
863.7	11.58	7.218	A	0.9563
854.9	11.7	2.165	A	0.9563
842.8	11.87	5.276	A	0.9563
823.5	12.14	45.84	A	0.9563
816	12.26	1.583	A	0.9563
808.9	12.36	42.61	A	0.9563
794.6	12.59	6.474	A	0.9563
788.8	12.68	1.77	A	0.9563
783.3	12.77	1.514	A	0.9563
769.3	13	27.08	A	0.9563
768.2	13.02	1.327	A	0.9563
758.3	13.19	2.091	A	0.9563
752.1	13.3	4.668	A	0.9563
747.3	13.38	10.63	A	0.9563
742.9	13.46	53.74	A	0.9563
742.2	13.47	16.07	A	0.9563
732.6	13.65	1.508	A	0.9563
694.1	14.41	3.822	A	0.9563
687.5	14.55	1.103	A	0.9563
664.3	15.05	1.386	A	0.9563
661.4	15.12	3.924	A	0.9563
643	15.55	7.136	A	0.9563
633.9	15.78	3.445	A	0.9563
603.7	16.56	5.061	A	0.9563
589.2	16.97	13.23	A	0.9563
582	17.18	0.6373	A	0.9563
578	17.3	0.8075	A	0.9563
564.1	17.73	4.984	A	0.9563
547	18.28	4.56	A	0.9563
538	18.59	4.197	A	0.9563
532.2	18.79	2.493	A	0.9563
521.7	19.17	2.106	A	0.9563
520	19.23	0.5971	A	0.9563
505.1	19.8	0.4297	A	0.9563
498.8	20.05	1.565	A	0.9563
493.1	20.28	0.9083	A	0.9563
489.8	20.42	2.269	A	0.9563
455.4	21.96	1.802	A	0.9563
427.6	23.38	5.219	A	0.9563
421	23.75	3.683	A	0.9563
412.8	24.22	5.317	A	0.9563
406.3	24.61	0.7073	A	0.9563
343.1	29.15	0.1758	A	0.9563
336.3	29.73	0.3027	A	0.9563
317.7	31.48	0.6648	A	0.9563
300.1	33.32	0.0879	A	0.9563
289.1	34.58	0.932	A	0.9563
256.7	38.96	0.8146	A	0.9563
248.7	40.21	0.9431	A	0.9563
234.7	42.6	0.8978	A	0.9563
221.3	45.18	0.8761	A	0.9563
203.4	49.16	0.1654	A	0.9563
181.9	54.98	0.3782	A	0.9563
159.7	62.63	0.2067	A	0.9563
123.3	81.08	0.1075	A	0.9563
112.5	88.86	0.0205	A	0.9563
106.3	94.1	0.222	A	0.9563
84.61	118.2	0.1635	A	0.9563
76.6	130.6	0.026	A	0.9563
44.89	222.8	0.1881	A	0.9563
37.57	266.2	0.2445	A	0.9563
27.14	368.4	0.0018	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