NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3104	3.222	43.11	A₁	0.9597
3086	3.24	24.65	A₁	0.9597
3086	3.241	0.3497	B₂	0.9597
3077	3.25	73.02	A₁	0.9597
3077	3.25	104	B₂	0.9597
3069	3.258	46.93	A₁	0.9597
3069	3.259	127.8	B₂	0.9597
3068	3.259	1.388	B₂	0.9597
3062	3.266	3.454	A₁	0.9597
3062	3.266	27.89	B₂	0.9597
3057	3.271	30.56	A₁	0.9597
3055	3.273	5.195	B₂	0.9597
3055	3.273	0.8099	A₁	0.9597
3055	3.274	29.54	B₂	0.9597
3053	3.275	0.3393	A₁	0.9597
3053	3.276	46.27	B₂	0.9597
3051	3.278	0.1468	A₁	0.9597
3051	3.278	0.3163	B₂	0.9597
3049	3.279	2.375	A₁	0.9597
3049	3.279	1.16	B₂	0.9597
1624	6.159	0.8655	A₁	0.9691
1623	6.161	41.77	B₂	0.9691
1605	6.231	2.841	B₂	0.9691
1604	6.236	4.667	B₂	0.9691
1600	6.251	1.119	A₁	0.9691
1593	6.277	24.53	A₁	0.9691
1590	6.288	27.06	B₂	0.9691
1573	6.357	12.62	B₂	0.9691
1570	6.367	14.73	B₂	0.9691
1566	6.386	3.651	A₁	0.9691
1559	6.413	0.2718	A₁	0.9691
1557	6.421	10.85	B₂	0.9691
1555	6.432	0.0431	A₁	0.9691
1551	6.446	27.37	B₂	0.9691
1536	6.509	5.281	A₁	0.9691
1528	6.543	1.572	A₁	0.9691
1525	6.555	2.332	A₁	0.9691
1514	6.607	2.307	B₂	0.9691
1493	6.7	3.861	B₂	0.9691
1492	6.703	0.0778	A₁	0.9691
1483	6.743	3.643	A₁	0.9691
1479	6.759	10.59	B₂	0.9691
1463	6.837	1.315	A₁	0.9691
1461	6.844	37.01	B₂	0.9691
1453	6.883	0.0024	B₂	0.9691
1448	6.907	0.0916	A₁	0.9691
1440	6.946	0.0149	B₂	0.9691
1434	6.976	1.063	A₁	0.9691
1431	6.991	4.9	B₂	0.9691
1425	7.018	0.0018	A₁	0.9691
1425	7.019	26.43	B₂	0.9691
1416	7.062	3.212	A₁	0.9691
1403	7.129	0.2658	B₂	0.9691
1397	7.158	5.172	A₁	0.9691
1396	7.162	4.35	B₂	0.9691
1390	7.192	3.548	A₁	0.9691
1389	7.201	4.374	B₂	0.9691
1386	7.214	0.0002	A₁	0.9691
1380	7.247	0.3948	B₂	0.9691
1373	7.282	0.2937	A₁	0.9691
1368	7.311	5.205	B₂	0.9691
1366	7.32	0.073	A₁	0.9691
1360	7.351	2.082	A₁	0.9691
1355	7.38	0.1469	B₂	0.9691
1345	7.435	0.1765	A₁	0.9691
1340	7.463	1.015	B₂	0.9691
1335	7.492	19.08	B₂	0.9691
1327	7.533	0.4041	A₁	0.9691
1325	7.545	2.938	A₁	0.9691
1324	7.555	1.478	B₂	0.9691
1313	7.618	0.5942	A₁	0.9691
1304	7.669	0.2651	A₁	0.9691
1300	7.692	1.492	B₂	0.9691
1287	7.767	0.3532	A₁	0.9691
1282	7.799	40.84	B₂	0.9691
1276	7.834	4.429	A₁	0.9691
1272	7.859	3.917	B₂	0.9691
1254	7.973	2.049	A₁	0.9691
1239	8.07	3.776	B₂	0.9691
1233	8.109	8.103	A₁	0.9691
1228	8.142	3.219	A₁	0.9691
1221	8.192	1.66	B₂	0.9691
1216	8.224	2.742	B₂	0.9691
1205	8.301	0.0906	A₁	0.9691
1192	8.392	1.081	A₁	0.9691
1190	8.401	4.532	B₂	0.9691
1179	8.482	2.232	B₂	0.9691
1174	8.516	1.817	A₁	0.9691
1171	8.542	1.05	A₁	0.9691
1163	8.596	7.313	B₂	0.9691
1153	8.671	0.0249	A₁	0.9691
1149	8.706	1.226	B₂	0.9691
1141	8.765	20.57	B₂	0.9691
1140	8.774	0.5027	A₁	0.9691
1127	8.874	0.1349	A₁	0.9691
1104	9.06	0.0368	B₂	0.9691
1087	9.199	2.631	A₁	0.9794
1087	9.2	3.362	A₁	0.9691
1086	9.205	0.5278	B₂	0.9691
1080	9.261	0.2448	B₂	0.9691
1067	9.372	0.6387	A₁	0.9794
1047	9.549	9.04	B₂	0.9794
1034	9.669	0.009	A₁	0.9794
988	10.12	7.072	B₂	0.9794
974.9	10.26	2.057	A₁	0.9794
973.2	10.28	3.503	B₂	0.9794
953.1	10.49	0.0113	B₁	0.9794
953	10.49	0	A₂	0.9794
950.9	10.52	1.933	B₁	0.9794
950.8	10.52	0	A₂	0.9794
946.5	10.57	0.0305	B₂	0.9794
929.8	10.75	1.793	B₁	0.9794
914	10.94	0	A₂	0.9794
889.1	11.25	2.991	B₁	0.9794
884	11.31	0	A₂	0.9794
881.7	11.34	143.7	B₁	0.9794
880	11.36	0.0358	A₁	0.9794
879.5	11.37	20.14	B₂	0.9794
873.1	11.45	0.0679	A₁	0.9794
872.9	11.46	0	A₂	0.9794
856.8	11.67	0.5435	B₁	0.9794
848.9	11.78	0	A₂	0.9794
847.5	11.8	17.89	B₂	0.9794
837.8	11.94	29.65	B₁	0.9794
827.8	12.08	0	A₂	0.9794
823.5	12.14	31.4	B₁	0.9794
821.4	12.17	0.1989	A₁	0.9794
816.8	12.24	0	A₂	0.9794
816.3	12.25	9.959	B₂	0.9794
802.9	12.45	0.3251	A₁	0.9794
789	12.67	0	A₂	0.9794
785	12.74	4.779	B₁	0.9794
777.1	12.87	0	A₂	0.9794
776.6	12.88	3.639	B₁	0.9794
775.9	12.89	0.7658	B₂	0.9794
766.7	13.04	0.1902	A₁	0.9794
755.4	13.24	0	A₂	0.9794
748.2	13.37	8.414	B₂	0.9794
746.5	13.4	0	A₂	0.9794
746.3	13.4	3.892	B₁	0.9794
742.2	13.47	0.003	A₁	0.9794
742.1	13.47	28.41	B₁	0.9794
728.6	13.72	7.711	B₂	0.9794
717.3	13.94	0	A₂	0.9794
715.3	13.98	0.1439	B₁	0.9794
699.5	14.3	0	A₂	0.9794
694.5	14.4	0	A₂	0.9794
687.4	14.55	0.0706	A₁	0.9794
683.8	14.63	2.483	B₁	0.9794
671.5	14.89	3.186	B₁	0.9794
669.1	14.94	1.535	B₂	0.9794
663.5	15.07	0.0004	B₂	0.9794
644.6	15.51	0.3123	A₁	0.9794
631.7	15.83	0.332	A₁	0.9794
629.6	15.88	0	A₂	0.9794
626.1	15.97	4.113	B₂	0.9794
621.3	16.1	0	A₂	0.9794
613.9	16.29	1.669	B₁	0.9794
613.9	16.29	0.1041	A₁	0.9794
605.3	16.52	0	A₂	0.9794
602.7	16.59	2.589	B₁	0.9794
599.6	16.68	0	A₂	0.9794
592.1	16.89	14.13	B₂	0.9794
588.7	16.99	2.522	A₁	0.9794
582.5	17.17	0.1717	B₂	0.9794
579.4	17.26	0	A₂	0.9794
578.9	17.27	1.858	B₁	0.9794
570.6	17.53	0.0031	A₁	0.9794
565.2	17.69	5.801	B₁	0.9794
561.6	17.81	0	A₂	0.9794
553	18.08	0.0179	B₁	0.9794
552.3	18.11	0.4341	B₂	0.9794
546.9	18.28	0.2277	B₁	0.9794
545.7	18.33	0	A₂	0.9794
541.8	18.46	0.2373	B₂	0.9794
525.6	19.03	0.4233	A₁	0.9794
519.1	19.26	0	A₂	0.9794
512.8	19.5	0.3898	B₁	0.9794
508.9	19.65	0.5283	B₂	0.9794
494.1	20.24	1.123	B₂	0.9794
494	20.24	7.994	A₁	0.9794
483.2	20.69	0.002	B₁	0.9794
471.6	21.2	1.385	B₂	0.9794
456.5	21.91	0	A₂	0.9794
456	21.93	0.9463	A₁	0.9794
453.8	22.04	0.0676	B₂	0.9794
436.9	22.89	0.0005	A₁	0.9794
414.9	24.1	0.5448	B₁	0.9794
401.4	24.92	0	A₂	0.9794
399.8	25.01	0	A₂	0.9794
383.4	26.08	0.9188	B₂	0.9794
370.3	27	0	A₂	0.9794
356.3	28.07	0.2096	B₁	0.9794
350.3	28.55	0.3972	A₁	0.9794
340.4	29.38	1.447	B₂	0.9794
338.2	29.57	2.972	B₁	0.9794
334.1	29.93	0	A₂	0.9794
324	30.87	0.1834	B₁	0.9794
315.7	31.67	0	A₂	0.9794
305.7	32.71	0.0001	A₁	0.9794
272.4	36.72	0	A₂	0.9794
269.5	37.11	1.074	A₁	0.9794
264.9	37.75	0.8139	B₁	0.9794
255.3	39.16	0.0106	A₁	0.9794
251.3	39.79	0.1741	B₁	0.9794
243.1	41.13	20.5	B₂	0.9794
227.4	43.98	0	A₂	0.9794
224.9	44.45	2.133	B₁	0.9794
222.7	44.9	1.825	B₂	0.9794
211.7	47.23	0.6707	B₁	0.9794
181.1	55.21	0	A₂	0.9794
169.4	59.04	0.0202	A₁	0.9794
161	62.12	0.0004	B₁	0.9794
153.1	65.31	0	A₂	0.9794
117.8	84.86	0.0254	B₁	0.9794
113.5	88.09	0	A₂	0.9794
94.62	105.7	0	A₂	0.9794
76.28	131.1	0.3545	B₁	0.9794
50.74	197.1	1.24	B₁	0.9794
50.23	199.1	0	A₂	0.9794
37.8	264.5	0.0125	B₁	0.9794
14.77	677.1	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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