NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	10.11	A	0.9595
3108	3.218	3.344	A	0.9595
3104	3.222	47.61	A	0.9595
3097	3.229	24.89	A	0.9595
3088	3.238	14.81	A	0.9595
3084	3.243	79.92	A	0.9595
3078	3.249	53.93	A	0.9595
3071	3.256	3.249	A	0.9595
3068	3.259	34.64	A	0.9595
3062	3.266	17.99	A	0.9595
3061	3.267	24.45	A	0.9595
3057	3.271	25.47	A	0.9595
3055	3.274	22.56	A	0.9595
3054	3.274	9.978	A	0.9595
3053	3.276	0.5621	A	0.9595
3050	3.279	1.099	A	0.9595
3050	3.279	1.73	A	0.9595
3049	3.28	5.392	A	0.9595
3046	3.283	2.735	A	0.9595
1593	6.276	3.386	A	0.9523
1592	6.281	2.535	A	0.9523
1586	6.305	2.8	A	0.9523
1567	6.38	1.198	A	0.9523
1567	6.383	5.33	A	0.9523
1556	6.426	4.966	A	0.9523
1537	6.505	4.723	A	0.9523
1531	6.534	1.005	A	0.9523
1522	6.569	1.841	A	0.9523
1512	6.615	2.346	A	0.9523
1486	6.729	15.48	A	0.9523
1481	6.752	1.895	A	0.9523
1475	6.78	15.88	A	0.9523
1463	6.835	4.784	A	0.9523
1450	6.897	0.3916	A	0.9523
1441	6.938	22.31	A	0.9523
1424	7.021	4.385	A	0.9523
1420	7.042	0.1826	A	0.9523
1419	7.049	3.353	A	0.9523
1399	7.148	7.191	A	0.9523
1385	7.22	0.3703	A	0.9523
1363	7.335	0.9833	A	0.9523
1362	7.34	1.211	A	0.9523
1346	7.429	0.9422	A	0.9523
1338	7.477	2.048	A	0.9523
1334	7.498	1.392	A	0.9523
1327	7.535	0.3906	A	0.9523
1308	7.646	1.06	A	0.9523
1296	7.714	0.9546	A	0.9523
1292	7.74	0.2749	A	0.9523
1278	7.822	1.435	A	0.9523
1270	7.871	1.129	A	0.9523
1263	7.917	6.576	A	0.9523
1254	7.973	1.428	A	0.9523
1242	8.054	7.925	A	0.9523
1223	8.178	4.143	A	0.9523
1218	8.21	0.4729	A	0.9523
1213	8.241	2.558	A	0.9523
1195	8.37	3.001	A	0.9523
1188	8.417	0.4455	A	0.9523
1182	8.457	2.421	A	0.9523
1178	8.491	0.9301	A	0.9523
1171	8.539	2.759	A	0.9523
1165	8.585	0.0056	A	0.9523
1163	8.602	1.575	A	0.9523
1149	8.704	0.1075	A	0.9523
1134	8.816	0.2985	A	0.9523
1124	8.899	2.96	A	0.9523
1097	9.112	0.2415	A	0.9523
1078	9.275	1.086	A	0.9523
1051	9.516	0.0567	A	0.9563
1029	9.723	3.916	A	0.9563
1009	9.91	2.118	A	0.9563
1008	9.918	0.1533	A	0.9563
1001	9.995	0.3938	A	0.9563
985.5	10.15	0.0461	A	0.9563
984.6	10.16	0.0518	A	0.9563
984.5	10.16	0.005	A	0.9563
971.5	10.29	3.619	A	0.9563
955.8	10.46	0.2207	A	0.9563
950.7	10.52	4.751	A	0.9563
942.4	10.61	2.851	A	0.9563
916.3	10.91	0.8495	A	0.9563
910.7	10.98	3.254	A	0.9563
895.9	11.16	1.452	A	0.9563
878.8	11.38	74.88	A	0.9563
870.1	11.49	4.72	A	0.9563
868.6	11.51	4.789	A	0.9563
861.9	11.6	2.885	A	0.9563
859.7	11.63	9.921	A	0.9563
842.3	11.87	2.291	A	0.9563
832.3	12.02	5.875	A	0.9563
827.1	12.09	15.58	A	0.9563
817.6	12.23	1.026	A	0.9563
809.2	12.36	17.13	A	0.9563
795	12.58	1.679	A	0.9563
791.1	12.64	3.557	A	0.9563
770.9	12.97	0.4125	A	0.9563
766.5	13.05	1.818	A	0.9563
759.5	13.17	37.47	A	0.9563
750.8	13.32	10.75	A	0.9563
749.1	13.35	31.35	A	0.9563
748.4	13.36	15.45	A	0.9563
740.4	13.51	36.42	A	0.9563
725.6	13.78	3.471	A	0.9563
716.1	13.97	0.4772	A	0.9563
710.5	14.07	13.36	A	0.9563
705.5	14.18	6.927	A	0.9563
685.6	14.59	2.847	A	0.9563
648.2	15.43	2.463	A	0.9563
636.7	15.71	0.335	A	0.9563
619	16.16	0.2161	A	0.9563
610.4	16.38	6.51	A	0.9563
599.7	16.68	1.503	A	0.9563
585.4	17.08	5.234	A	0.9563
564.6	17.71	2.142	A	0.9563
560.4	17.84	1.738	A	0.9563
543.8	18.39	0.2271	A	0.9563
530	18.87	0.2014	A	0.9563
527.3	18.97	0.1708	A	0.9563
525.3	19.04	0.4432	A	0.9563
507.6	19.7	4.631	A	0.9563
497.8	20.09	3.31	A	0.9563
490	20.41	0.5269	A	0.9563
488.1	20.49	1.516	A	0.9563
465.3	21.49	12.22	A	0.9563
461.9	21.65	0.9972	A	0.9563
444.7	22.49	5.055	A	0.9563
427.5	23.39	1.905	A	0.9563
419	23.86	1.763	A	0.9563
401.1	24.93	2.49	A	0.9563
372.7	26.83	0.916	A	0.9563
351.4	28.46	0.4154	A	0.9563
321.2	31.13	0.2184	A	0.9563
310.1	32.25	0.2267	A	0.9563
298	33.56	0.4197	A	0.9563
282	35.47	0.8935	A	0.9563
246	40.65	2.082	A	0.9563
236.6	42.26	0.4228	A	0.9563
216.6	46.17	0.2236	A	0.9563
193.3	51.74	1.157	A	0.9563
187.6	53.3	0.7932	A	0.9563
172	58.14	0.0968	A	0.9563
143.9	69.48	0.4171	A	0.9563
117.3	85.26	0.7662	A	0.9563
111.3	89.88	0.2707	A	0.9563
82.3	121.5	0.0557	A	0.9563
69.73	143.4	0.2057	A	0.9563
50.08	199.7	0.0351	A	0.9563
43.82	228.2	0.0169	A	0.9563
19.35	516.7	0.0699	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