NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.174	2.481	A	0.9595
3145	3.18	3.069	A	0.9595
3133	3.191	2.245	A	0.9595
3107	3.219	5.207	A	0.9595
3096	3.23	1.738	A	0.9595
3093	3.233	6.671	A	0.9595
3073	3.254	21.35	A	0.9595
3071	3.256	32.86	A	0.9595
3071	3.256	62.07	A	0.9595
3071	3.256	17.5	A	0.9595
3066	3.262	8.899	A	0.9595
3066	3.262	33.24	A	0.9595
3064	3.264	23.46	A	0.9595
3064	3.264	22.28	A	0.9595
3062	3.266	46.24	A	0.9595
3062	3.266	32.18	A	0.9595
3061	3.266	47.9	A	0.9595
3057	3.271	13.72	A	0.9595
3055	3.273	14.36	A	0.9595
3054	3.274	12.31	A	0.9595
3053	3.275	11.68	A	0.9595
3045	3.284	0.5408	A	0.9595
3045	3.284	0.747	A	0.9595
3045	3.284	0.5326	A	0.9595
3044	3.285	4.273	A	0.9595
3043	3.286	8.557	A	0.9595
3043	3.286	8.806	A	0.9595
3042	3.288	2.063	A	0.9595
3041	3.288	2.288	A	0.9595
3041	3.289	1.662	A	0.9595
1608	6.22	2.408	A	0.9523
1607	6.222	3.521	A	0.9523
1607	6.224	0.3114	A	0.9523
1582	6.321	1.513	A	0.9523
1581	6.324	12.24	A	0.9523
1581	6.325	14.46	A	0.9523
1573	6.356	1.43	A	0.9523
1573	6.357	1.943	A	0.9523
1572	6.36	34.02	A	0.9523
1559	6.415	0.8783	A	0.9523
1559	6.416	1.776	A	0.9523
1558	6.417	0.7123	A	0.9523
1537	6.506	0.1383	A	0.9523
1536	6.509	0.1032	A	0.9523
1535	6.513	0.0021	A	0.9523
1484	6.737	0.149	A	0.9523
1483	6.741	0.0209	A	0.9523
1483	6.742	0.029	A	0.9523
1461	6.843	0.4434	A	0.9523
1461	6.844	2.094	A	0.9523
1461	6.846	4.728	A	0.9523
1434	6.975	0.3319	A	0.9523
1433	6.98	0.1079	A	0.9523
1431	6.987	0.3568	A	0.9523
1418	7.053	0.0837	A	0.9523
1417	7.056	1.351	A	0.9523
1417	7.057	9.475	A	0.9523
1415	7.067	8.193	A	0.9523
1413	7.075	2.327	A	0.9523
1413	7.076	16.08	A	0.9523
1402	7.134	0.0855	A	0.9523
1400	7.143	0.3687	A	0.9523
1399	7.147	0.2289	A	0.9523
1381	7.243	1.65	A	0.9523
1380	7.247	2.405	A	0.9523
1380	7.247	0.4042	A	0.9523
1351	7.4	0.2152	A	0.9523
1351	7.401	0.069	A	0.9523
1351	7.402	0.1316	A	0.9523
1314	7.607	0.9318	A	0.9523
1313	7.618	0.3491	A	0.9523
1312	7.621	0.1272	A	0.9523
1305	7.66	11.93	A	0.9523
1305	7.663	9.485	A	0.9523
1304	7.666	0.5031	A	0.9523
1247	8.018	4.503	A	0.9523
1245	8.034	3.226	A	0.9523
1244	8.039	1.222	A	0.9523
1239	8.074	0.5204	A	0.9523
1239	8.074	2.163	A	0.9523
1238	8.075	0.5835	A	0.9523
1233	8.11	0.6383	A	0.9523
1232	8.119	0.9841	A	0.9523
1231	8.12	0.3814	A	0.9523
1198	8.348	0.1744	A	0.9523
1197	8.353	0.288	A	0.9523
1197	8.355	0.1427	A	0.9523
1171	8.542	11.49	A	0.9523
1169	8.556	12.41	A	0.9523
1168	8.56	17.59	A	0.9523
1163	8.602	0.3354	A	0.9523
1161	8.611	0.5427	A	0.9523
1161	8.614	0.8286	A	0.9523
1146	8.726	0.6294	A	0.9523
1143	8.751	0.6253	A	0.9523
1142	8.753	2.161	A	0.9523
1136	8.807	0.352	A	0.9523
1135	8.814	0.0921	A	0.9523
1134	8.817	0.7733	A	0.9523
1099	9.099	0.0363	A	0.9523
1097	9.12	0.088	A	0.9523
1096	9.123	0.2997	A	0.9523
1077	9.288	7.285	A	0.9523
1076	9.294	1.769	A	0.9523
1075	9.303	2.257	A	0.9523
1054	9.484	0.1804	A	0.9563
1054	9.489	0.2652	A	0.9563
1053	9.5	0.2525	A	0.9563
999.8	10	0.8671	A	0.9563
999.3	10.01	1.341	A	0.9563
996.5	10.04	1.064	A	0.9563
991.5	10.09	0.2371	A	0.9563
991	10.09	0.2394	A	0.9563
990.4	10.1	2.065	A	0.9563
979.5	10.21	2.572	A	0.9563
979.3	10.21	0.8562	A	0.9563
976.1	10.25	0.3038	A	0.9563
973.3	10.27	2.328	A	0.9563
972.7	10.28	0.7168	A	0.9563
972.2	10.29	3.22	A	0.9563
965.4	10.36	0.0676	A	0.9563
964.9	10.36	0.2886	A	0.9563
964.2	10.37	0.491	A	0.9563
951.1	10.51	0.7572	A	0.9563
950.2	10.52	1.631	A	0.9563
949.9	10.53	2.325	A	0.9563
914.5	10.93	0.1469	A	0.9563
913.2	10.95	1.082	A	0.9563
908.3	11.01	1.117	A	0.9563
896.7	11.15	1.782	A	0.9563
895.2	11.17	0.0614	A	0.9563
893.4	11.19	0.3595	A	0.9563
855.1	11.69	153.7	A	0.9563
853	11.72	136.9	A	0.9563
850.1	11.76	49.65	A	0.9563
826.1	12.1	1.113	A	0.9563
825.7	12.11	1.453	A	0.9563
825.5	12.11	1.896	A	0.9563
820.7	12.18	4.001	A	0.9563
820.1	12.19	3.284	A	0.9563
819.4	12.2	2.838	A	0.9563
813.9	12.29	6.35	A	0.9563
810.5	12.34	2.352	A	0.9563
807.7	12.38	3.602	A	0.9563
800.7	12.49	0.1599	A	0.9563
800.5	12.49	0.0478	A	0.9563
800.3	12.5	0.1236	A	0.9563
772.5	12.94	2.022	A	0.9563
771	12.97	6.121	A	0.9563
768.9	13.01	2.789	A	0.9563
752	13.3	18.63	A	0.9563
749.3	13.35	11.27	A	0.9563
748.4	13.36	9.393	A	0.9563
737.5	13.56	0.0645	A	0.9563
737.4	13.56	0.0652	A	0.9563
737.2	13.56	0.0817	A	0.9563
712.6	14.03	9.896	A	0.9563
712.4	14.04	40.79	A	0.9563
711.5	14.05	50.03	A	0.9563
690.3	14.49	0.5758	A	0.9563
690.1	14.49	0.1497	A	0.9563
690	14.49	0.0488	A	0.9563
677.5	14.76	0.0959	A	0.9563
677	14.77	0.0199	A	0.9563
676.4	14.78	0.5264	A	0.9563
579.9	17.25	0.0266	A	0.9563
579	17.27	0.0182	A	0.9563
578.7	17.28	0.0718	A	0.9563
578	17.3	0.5137	A	0.9563
577	17.33	0.3193	A	0.9563
576	17.36	0.0848	A	0.9563
549.2	18.21	2.296	A	0.9563
549	18.22	3.017	A	0.9563
548.6	18.23	0.6774	A	0.9563
533.7	18.74	0.0687	A	0.9563
529.5	18.89	0.662	A	0.9563
528.8	18.91	0.6259	A	0.9563
510	19.61	0.1678	A	0.9563
508.1	19.68	0.354	A	0.9563
505.3	19.79	0.1858	A	0.9563
504.4	19.83	0.004	A	0.9563
501.3	19.95	0.439	A	0.9563
500.4	19.98	0.0403	A	0.9563
497.6	20.1	1.364	A	0.9563
497.3	20.11	1.76	A	0.9563
497.1	20.12	1.471	A	0.9563
491.6	20.34	0.026	A	0.9563
490.3	20.39	1.998	A	0.9563
489.6	20.42	2.548	A	0.9563
455.6	21.95	0.088	A	0.9563
455.5	21.95	0.1119	A	0.9563
455.3	21.96	0.1511	A	0.9563
406.9	24.58	0.1023	A	0.9563
406.7	24.59	0.0032	A	0.9563
406.4	24.61	0.1772	A	0.9563
399.9	25.01	0.0604	A	0.9563
399.2	25.05	0.1126	A	0.9563
397.5	25.16	0.0218	A	0.9563
352.7	28.35	0.6002	A	0.9563
352.4	28.37	1.042	A	0.9563
352.2	28.39	1.501	A	0.9563
271.7	36.8	0.3874	A	0.9563
269.2	37.15	1.403	A	0.9563
266.4	37.54	0.4882	A	0.9563
256.5	38.99	0.8747	A	0.9563
254.7	39.27	0.2459	A	0.9563
253.8	39.4	0.1941	A	0.9563
235.4	42.48	9.439	A	0.9563
233.4	42.84	9.051	A	0.9563
209	47.84	0.0027	A	0.9563
165.1	60.58	0.171	A	0.9563
162.7	61.46	0.1173	A	0.9563
161.5	61.91	0.033	A	0.9563
126.6	78.99	0.0036	A	0.9563
111.3	89.89	0.6437	A	0.9563
110.1	90.87	0.5685	A	0.9563
86.93	115	0.4384	A	0.9563
82	122	0.2581	A	0.9563
78.14	128	0.1507	A	0.9563
70.43	142	0.0138	A	0.9563
53.93	185.4	0.0684	A	0.9563
52.14	191.8	0.1011	A	0.9563
48.16	207.6	0.0106	A	0.9563
37.92	263.7	0.0466	A	0.9563
35.42	282.3	0.041	A	0.9563
31.43	318.2	0.0178	A	0.9563
27.15	368.3	0.0074	A	0.9563
23.73	421.4	0.0013	A	0.9563

Vibrations

Note(s):

Pyrene trimer triangle and other
# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine # iop(3/ 24=3)

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

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS