NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3081	3.246	26.7	A	0.9597
3080	3.247	39.66	A	0.9597
3079	3.248	4.059	A	0.9597
3079	3.248	40.24	A	0.9597
3078	3.249	15.53	A	0.9597
3066	3.261	1.038	A	0.9597
3065	3.262	0.3037	A	0.9597
3064	3.264	2.894	A	0.9597
3064	3.264	4.591	A	0.9597
3063	3.265	4.628	A	0.9597
3062	3.265	4.346	A	0.9597
3062	3.266	6.439	A	0.9597
3061	3.267	5.586	A	0.9597
3059	3.269	15.41	A	0.9597
3055	3.273	13.65	A	0.9597
2975	3.361	11.63	A	0.9597
2975	3.361	41.4	A	0.9597
2913	3.433	0.7416	A	0.9597
2906	3.441	22.63	A	0.9597
2896	3.453	15.24	A	0.9597
2892	3.458	0.1823	A	0.9597
1624	6.158	33.48	A	0.9691
1615	6.192	56.18	A	0.9691
1610	6.212	32.53	A	0.9691
1605	6.229	1.784	A	0.9691
1597	6.262	191.3	A	0.9691
1596	6.267	8.512	A	0.9691
1590	6.289	317.3	A	0.9691
1583	6.318	8.465	A	0.9691
1576	6.343	77.22	A	0.9691
1574	6.353	49.3	A	0.9691
1565	6.39	16.22	A	0.9691
1557	6.423	127.7	A	0.9691
1545	6.474	2.227	A	0.9691
1527	6.55	34.09	A	0.9691
1517	6.591	13.68	A	0.9691
1514	6.607	8.725	A	0.9691
1501	6.661	24.69	A	0.9691
1494	6.694	0.215	A	0.9691
1481	6.753	0.9284	A	0.9691
1475	6.779	1.853	A	0.9691
1470	6.802	1.241	A	0.9691
1467	6.817	9.64	A	0.9691
1463	6.837	5.427	A	0.9691
1459	6.853	5.696	A	0.9691
1457	6.864	10.21	A	0.9691
1454	6.88	3.651	A	0.9691
1441	6.942	17.92	A	0.9691
1437	6.961	4.62	A	0.9691
1426	7.015	0.1337	A	0.9691
1423	7.029	4.266	A	0.9691
1417	7.056	10.43	A	0.9691
1411	7.088	2.161	A	0.9691
1404	7.125	6.704	A	0.9691
1401	7.136	0.2284	A	0.9691
1397	7.157	11.67	A	0.9691
1395	7.171	3.269	A	0.9691
1393	7.179	14.78	A	0.9691
1389	7.199	9.908	A	0.9691
1383	7.231	17.15	A	0.9691
1382	7.238	9.298	A	0.9691
1372	7.287	8.612	A	0.9691
1371	7.296	10.51	A	0.9691
1367	7.313	10.89	A	0.9691
1361	7.348	20.27	A	0.9691
1359	7.358	5.287	A	0.9691
1354	7.385	69.59	A	0.9691
1343	7.446	2.069	A	0.9691
1342	7.451	1.609	A	0.9691
1333	7.503	202.6	A	0.9691
1326	7.54	190.8	A	0.9691
1317	7.592	232.6	A	0.9691
1310	7.635	3.069	A	0.9691
1301	7.685	8.328	A	0.9691
1292	7.74	14.24	A	0.9691
1282	7.798	51.79	A	0.9691
1275	7.842	15.12	A	0.9691
1274	7.846	150.6	A	0.9691
1269	7.881	0.9207	A	0.9691
1260	7.935	93.95	A	0.9691
1248	8.01	95.07	A	0.9691
1234	8.107	41.72	A	0.9691
1220	8.197	1.551	A	0.9691
1220	8.2	3.733	A	0.9691
1199	8.343	42.17	A	0.9691
1198	8.347	6.089	A	0.9691
1188	8.418	7.96	A	0.9691
1188	8.42	0.0183	A	0.9691
1184	8.449	2.898	A	0.9691
1180	8.474	24.81	A	0.9691
1177	8.499	44.54	A	0.9691
1172	8.536	48.25	A	0.9691
1168	8.558	7.039	A	0.9691
1164	8.589	32.69	A	0.9691
1159	8.625	12.12	A	0.9691
1151	8.692	8.427	A	0.9691
1143	8.746	5.589	A	0.9691
1114	8.975	4.808	A	0.9691
1108	9.024	0.4446	A	0.9691
1099	9.101	4.626	A	0.9691
1097	9.12	10.11	A	0.9691
1080	9.264	0.1138	A	0.9794
1041	9.607	3.15	A	0.9794
1031	9.703	5.616	A	0.9794
1013	9.875	2.536	A	0.9794
1005	9.951	0.3659	A	0.9794
992.9	10.07	3.749	A	0.9794
987.9	10.12	6.715	A	0.9794
984.3	10.16	8.473	A	0.9794
970.1	10.31	0.0017	A	0.9794
969.5	10.31	0.0653	A	0.9794
968.6	10.32	0.1363	A	0.9794
964.9	10.36	0.3911	A	0.9794
963.8	10.38	0.0143	A	0.9794
962.5	10.39	0.053	A	0.9794
940.9	10.63	1.536	A	0.9794
920.9	10.86	43.58	A	0.9794
906.1	11.04	65.38	A	0.9794
902.8	11.08	5.608	A	0.9794
896.5	11.15	27.46	A	0.9794
889.4	11.24	0.967	A	0.9794
885.9	11.29	0.3896	A	0.9794
884.6	11.3	0.6547	A	0.9794
859.6	11.63	1.308	A	0.9794
840.5	11.9	0.4059	A	0.9794
830.1	12.05	2.649	A	0.9794
828.8	12.07	0.7408	A	0.9794
826.9	12.09	2.172	A	0.9794
822.5	12.16	0.2321	A	0.9794
821	12.18	2.995	A	0.9794
814	12.29	0.1386	A	0.9794
812.3	12.31	3.075	A	0.9794
802.5	12.46	1.061	A	0.9794
801	12.48	12.62	A	0.9794
793.9	12.6	24.25	A	0.9794
771.2	12.97	1.068	A	0.9794
747.4	13.38	0.6473	A	0.9794
746.7	13.39	0.6081	A	0.9794
744.9	13.42	0.6229	A	0.9794
743.6	13.45	0.0127	A	0.9794
740.7	13.5	0.0688	A	0.9794
735	13.61	0.6855	A	0.9794
732.8	13.65	0.206	A	0.9794
726.4	13.77	5.811	A	0.9794
721.4	13.86	2.059	A	0.9794
705.6	14.17	2.571	A	0.9794
689.6	14.5	1.455	A	0.9794
676.4	14.78	0.9168	A	0.9794
672.7	14.87	1.551	A	0.9794
648.3	15.43	2.302	A	0.9794
646.4	15.47	0.5897	A	0.9794
640.2	15.62	0.7066	A	0.9794
633.1	15.8	1.115	A	0.9794
628.7	15.9	0.6404	A	0.9794
622	16.08	0.4713	A	0.9794
619	16.15	0.6628	A	0.9794
612.1	16.34	0.2938	A	0.9794
611.5	16.35	2.741	A	0.9794
604.6	16.54	1.063	A	0.9794
601.7	16.62	0.143	A	0.9794
597.8	16.73	0.1925	A	0.9794
590.8	16.92	0.3591	A	0.9794
586.3	17.06	0.3833	A	0.9794
581.9	17.18	4.02	A	0.9794
577.5	17.32	4.486	A	0.9794
568.8	17.58	1.832	A	0.9794
562.1	17.79	2.657	A	0.9794
562	17.79	2.307	A	0.9794
559.4	17.88	0.2746	A	0.9794
546.6	18.3	0.2858	A	0.9794
539.4	18.54	1.933	A	0.9794
530.7	18.84	1.781	A	0.9794
529.2	18.9	0.5533	A	0.9794
521.4	19.18	0.2671	A	0.9794
512.7	19.5	0.5918	A	0.9794
497.6	20.1	1.974	A	0.9794
494.1	20.24	1.493	A	0.9794
485.5	20.6	0.2046	A	0.9794
481.4	20.77	1.859	A	0.9794
466	21.46	0.3108	A	0.9794
461.6	21.66	0.016	A	0.9794
450.4	22.2	0.2831	A	0.9794
442.4	22.6	0.014	A	0.9794
440.7	22.69	0.1459	A	0.9794
416	24.04	0.5169	A	0.9794
397.6	25.15	0.4629	A	0.9794
387.8	25.79	0.1789	A	0.9794
384.8	25.99	0.1814	A	0.9794
382.7	26.13	0.2922	A	0.9794
374	26.74	0.2929	A	0.9794
372.5	26.85	0.1335	A	0.9794
364.3	27.45	0.3159	A	0.9794
362.4	27.59	0.5665	A	0.9794
345.9	28.91	0.1629	A	0.9794
338.4	29.55	0.0371	A	0.9794
324.1	30.86	0.1328	A	0.9794
320	31.25	0.1965	A	0.9794
314.1	31.83	0.4145	A	0.9794
282.5	35.4	0.2074	A	0.9794
266.9	37.46	3.542	A	0.9794
261.2	38.28	3.711	A	0.9794
258.4	38.69	5.462	A	0.9794
249.7	40.05	3.737	A	0.9794
247.3	40.44	3.072	A	0.9794
245.2	40.79	2.3	A	0.9794
227.4	43.98	0.146	A	0.9794
225.7	44.31	1.237	A	0.9794
214.7	46.59	0.9914	A	0.9794
190.7	52.44	0.2948	A	0.9794
170.7	58.57	1.098	A	0.9794
134.5	74.33	0.046	A	0.9794
129.7	77.12	0.0037	A	0.9794
128.4	77.86	0.0363	A	0.9794
115.2	86.82	0.6406	A	0.9794
79.71	125.4	1.306	A	0.9794
69.95	143	0.0225	A	0.9794
56.74	176.2	3.307	A	0.9794
36.25	275.9	0.0031	A	0.9794
33.59	297.7	0.1337	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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