NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	8.035	A	0.9597
3134	3.191	18.67	A	0.9597
3123	3.202	16.12	A	0.9597
3115	3.21	57.03	A	0.9597
3111	3.215	64.3	A	0.9597
3111	3.215	2.49	A	0.9597
3109	3.216	26.19	A	0.9597
3108	3.217	47.42	A	0.9597
3108	3.218	7.37	A	0.9597
3097	3.229	11.07	A	0.9597
3095	3.231	1.742	A	0.9597
3094	3.232	0.1467	A	0.9597
3092	3.234	22.65	A	0.9597
3092	3.235	4.339	A	0.9597
3090	3.236	1.61	A	0.9597
3089	3.237	3.982	A	0.9597
3088	3.238	3.229	A	0.9597
3084	3.243	7.048	A	0.9597
3083	3.243	2.572	A	0.9597
3074	3.253	34.64	A	0.9597
3073	3.254	44.42	A	0.9597
3072	3.255	31.74	A	0.9597
3064	3.264	36.63	A	0.9597
3063	3.265	29.85	A	0.9597
3063	3.265	3.47	A	0.9597
3059	3.269	1.091	A	0.9597
3059	3.269	0.7111	A	0.9597
3058	3.27	0.5046	A	0.9597
1619	6.178	0.4854	A	0.9691
1615	6.191	0.5356	A	0.9691
1612	6.202	0.7561	A	0.9691
1610	6.211	4.549	A	0.9691
1606	6.226	2.683	A	0.9691
1604	6.233	8.968	A	0.9691
1602	6.241	10.01	A	0.9691
1600	6.251	7.7	A	0.9691
1598	6.258	7.711	A	0.9691
1594	6.275	15.66	A	0.9691
1592	6.281	1.424	A	0.9691
1587	6.301	2.647	A	0.9691
1585	6.309	1.519	A	0.9691
1583	6.319	0.6122	A	0.9691
1574	6.355	0.0201	A	0.9691
1566	6.386	4.267	A	0.9691
1555	6.43	5.619	A	0.9691
1547	6.463	2.211	A	0.9691
1537	6.505	3.886	A	0.9691
1523	6.566	13.17	A	0.9691
1502	6.659	6.207	A	0.9691
1500	6.668	2.741	A	0.9691
1497	6.681	21.32	A	0.9691
1495	6.689	8.425	A	0.9691
1483	6.745	0.1485	A	0.9691
1480	6.757	7.93	A	0.9691
1476	6.777	7.548	A	0.9691
1461	6.846	11.76	A	0.9691
1457	6.865	6.587	A	0.9691
1452	6.886	9.946	A	0.9691
1452	6.888	17.44	A	0.9691
1441	6.942	5.814	A	0.9691
1436	6.961	50.79	A	0.9691
1426	7.013	40.26	A	0.9691
1417	7.058	0.8795	A	0.9691
1404	7.123	4.31	A	0.9691
1396	7.162	11.45	A	0.9691
1393	7.18	8.128	A	0.9691
1377	7.261	28.22	A	0.9691
1361	7.349	2.102	A	0.9691
1358	7.365	9.859	A	0.9691
1356	7.377	2.293	A	0.9691
1352	7.396	0.5427	A	0.9691
1345	7.437	4.184	A	0.9691
1340	7.464	1.9	A	0.9691
1337	7.481	2.923	A	0.9691
1333	7.502	1.173	A	0.9691
1331	7.515	2.782	A	0.9691
1328	7.528	6.22	A	0.9691
1322	7.562	2.069	A	0.9691
1319	7.581	0.1672	A	0.9691
1316	7.597	0.5186	A	0.9691
1310	7.633	5.551	A	0.9691
1307	7.653	0.7636	A	0.9691
1303	7.672	1.508	A	0.9691
1299	7.7	5.624	A	0.9691
1294	7.727	11.34	A	0.9691
1286	7.779	2.382	A	0.9691
1283	7.792	0.6103	A	0.9691
1275	7.845	3.189	A	0.9691
1266	7.9	1.325	A	0.9691
1262	7.925	6.857	A	0.9691
1254	7.973	1.798	A	0.9691
1246	8.026	1.627	A	0.9691
1241	8.057	0.4783	A	0.9691
1238	8.078	1.139	A	0.9691
1232	8.114	2.011	A	0.9691
1228	8.146	0.2977	A	0.9691
1219	8.204	0.1183	A	0.9691
1214	8.24	0.6604	A	0.9691
1212	8.252	2.723	A	0.9691
1196	8.364	0.4451	A	0.9691
1186	8.431	0.3993	A	0.9691
1176	8.503	1.839	A	0.9691
1170	8.544	1.354	A	0.9691
1168	8.565	1.234	A	0.9691
1166	8.578	0.0271	A	0.9691
1155	8.658	1.694	A	0.9691
1134	8.815	0.6316	A	0.9691
1133	8.829	1.24	A	0.9691
1131	8.846	0.3658	A	0.9691
1121	8.921	4.745	A	0.9691
1115	8.969	2.519	A	0.9691
1107	9.031	0.6658	A	0.9691
1107	9.035	0.854	A	0.9691
1096	9.125	0.3947	A	0.9691
1089	9.184	2.158	A	0.9691
1074	9.312	2.181	A	0.9794
1072	9.327	1.891	A	0.9794
1069	9.356	0.0612	A	0.9794
1067	9.372	5.576	A	0.9794
1062	9.417	0.2207	A	0.9794
1045	9.566	2.829	A	0.9794
1032	9.693	3.034	A	0.9794
1007	9.926	0.2947	A	0.9794
1007	9.934	0.9887	A	0.9794
998.9	10.01	0.3994	A	0.9794
991	10.09	0.5236	A	0.9794
959.1	10.43	0.0003	A	0.9794
957.6	10.44	0.0094	A	0.9794
953.3	10.49	0.0077	A	0.9794
945.1	10.58	0.2306	A	0.9794
940.8	10.63	0.3934	A	0.9794
935.7	10.69	0.0862	A	0.9794
932.9	10.72	0.6663	A	0.9794
920.5	10.86	1.258	A	0.9794
919.7	10.87	0.3812	A	0.9794
907.6	11.02	0.1242	A	0.9794
907.4	11.02	0.021	A	0.9794
900.6	11.1	0.1755	A	0.9794
897	11.15	0.75	A	0.9794
894.8	11.18	0.7351	A	0.9794
877.3	11.4	1.814	A	0.9794
876.7	11.41	1.051	A	0.9794
865.7	11.55	0.0656	A	0.9794
858.9	11.64	0.4371	A	0.9794
853.1	11.72	3.667	A	0.9794
852.9	11.73	1.399	A	0.9794
845.5	11.83	1.047	A	0.9794
843.4	11.86	1.234	A	0.9794
837.2	11.94	4.024	A	0.9794
826.3	12.1	28.13	A	0.9794
814	12.28	1.809	A	0.9794
808.2	12.37	6.357	A	0.9794
805.3	12.42	4.917	A	0.9794
801.4	12.48	0.0417	A	0.9794
795	12.58	23.92	A	0.9794
791.4	12.64	3.456	A	0.9794
787.6	12.7	5.118	A	0.9794
782.8	12.77	68.99	A	0.9794
778.3	12.85	0.5391	A	0.9794
773.5	12.93	1.734	A	0.9794
767.8	13.02	3.129	A	0.9794
759.4	13.17	1.446	A	0.9794
757.3	13.21	31.18	A	0.9794
754.2	13.26	70.13	A	0.9794
747.2	13.38	36.87	A	0.9794
738.9	13.53	9.608	A	0.9794
735.9	13.59	0.6077	A	0.9794
732	13.66	1.355	A	0.9794
730.2	13.69	2.285	A	0.9794
724.9	13.79	0.1166	A	0.9794
723.3	13.83	0.2801	A	0.9794
720.7	13.88	0.1627	A	0.9794
719.8	13.89	1.052	A	0.9794
714.3	14	3.352	A	0.9794
713.9	14.01	13.35	A	0.9794
706.8	14.15	0.5226	A	0.9794
704.5	14.19	3.267	A	0.9794
697.5	14.34	0.4683	A	0.9794
680.1	14.7	0.5727	A	0.9794
668.3	14.96	0.5476	A	0.9794
662.5	15.1	0.2357	A	0.9794
653.2	15.31	0.7051	A	0.9794
649.5	15.4	0.28	A	0.9794
646.4	15.47	1.966	A	0.9794
632.7	15.8	0.788	A	0.9794
628.3	15.92	4.385	A	0.9794
627.2	15.95	0.532	A	0.9794
620.2	16.12	4.033	A	0.9794
618.5	16.17	0.3404	A	0.9794
611.7	16.35	0.1593	A	0.9794
609.6	16.41	0.4252	A	0.9794
602.4	16.6	1.594	A	0.9794
600.1	16.66	0.6905	A	0.9794
578.3	17.29	0.1745	A	0.9794
576	17.36	0.9467	A	0.9794
562.4	17.78	4.086	A	0.9794
556.8	17.96	0.1906	A	0.9794
555.2	18.01	0.0745	A	0.9794
550.5	18.17	0.4323	A	0.9794
545.8	18.32	4.817	A	0.9794
542.8	18.42	8.526	A	0.9794
536.3	18.65	2.638	A	0.9794
528.6	18.92	3.164	A	0.9794
510	19.61	0.7226	A	0.9794
507.3	19.71	3.376	A	0.9794
492.4	20.31	0.6327	A	0.9794
490.1	20.4	3.389	A	0.9794
486.2	20.57	0.7656	A	0.9794
483.5	20.68	1.61	A	0.9794
467.9	21.37	0.1116	A	0.9794
463.8	21.56	0.3947	A	0.9794
451.5	22.15	0.1564	A	0.9794
444.1	22.52	1.472	A	0.9794
438.9	22.78	0.6156	A	0.9794
432.9	23.1	1.63	A	0.9794
427.6	23.39	0.4185	A	0.9794
417.5	23.95	0.4937	A	0.9794
415.7	24.06	0.5382	A	0.9794
405.7	24.65	0.2865	A	0.9794
398.7	25.08	1.108	A	0.9794
398	25.13	2.718	A	0.9794
382.1	26.17	0.6967	A	0.9794
370.8	26.97	0.0115	A	0.9794
361.6	27.66	0.1839	A	0.9794
341.6	29.27	0.0703	A	0.9794
330.7	30.24	0.2397	A	0.9794
318.7	31.38	0.112	A	0.9794
304.5	32.84	0.1226	A	0.9794
303.3	32.97	0.1263	A	0.9794
301.1	33.21	0.0253	A	0.9794
288.6	34.65	0.1691	A	0.9794
277.1	36.08	0.0929	A	0.9794
273.3	36.59	0.0096	A	0.9794
257.1	38.9	0.0203	A	0.9794
250.2	39.96	0.1285	A	0.9794
217.6	45.97	0.0779	A	0.9794
215.5	46.41	0.4428	A	0.9794
196	51.02	0.1106	A	0.9794
191.7	52.15	0.2068	A	0.9794
171	58.49	0.106	A	0.9794
156.5	63.9	0.0875	A	0.9794
134.3	74.45	0.0455	A	0.9794
130.5	76.65	1.332	A	0.9794
127	78.76	0.0277	A	0.9794
122.7	81.48	1.492	A	0.9794
116.1	86.15	0.218	A	0.9794
111.3	89.83	0.1123	A	0.9794
91.24	109.6	0.0041	A	0.9794
70.98	140.9	0.0973	A	0.9794
70.54	141.8	0.0017	A	0.9794
57.64	173.5	0.4188	A	0.9794
47.97	208.5	0.0151	A	0.9794
38.28	261.3	0.0151	A	0.9794
31.77	314.8	0.0831	A	0.9794
21.23	471.1	0.0713	A	0.9794
15.75	635.1	0.0023	A	0.9794
8.053	1242	0.0021	A	0.9794
6.213	1610	0.0004	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