NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3140	3.184	6.069	A	0.9597
3133	3.192	20.64	A	0.9597
3133	3.192	7.267	A	0.9597
3128	3.197	34.88	A	0.9597
3114	3.212	0.2687	A	0.9597
3111	3.214	51.59	A	0.9597
3110	3.216	19.77	A	0.9597
3108	3.217	63.42	A	0.9597
3108	3.217	33.66	A	0.9597
3097	3.229	8.725	A	0.9597
3096	3.23	7.005	A	0.9597
3093	3.233	10.26	A	0.9597
3092	3.234	44.87	A	0.9597
3091	3.235	0.017	A	0.9597
3091	3.235	0.9918	A	0.9597
3090	3.236	1.808	A	0.9597
3089	3.238	3.793	A	0.9597
3088	3.238	0.4017	A	0.9597
3088	3.238	10.93	A	0.9597
3074	3.253	36.32	A	0.9597
3074	3.253	28.39	A	0.9597
3072	3.255	16.35	A	0.9597
3072	3.255	46.99	A	0.9597
3064	3.263	38.34	A	0.9597
3063	3.264	19.67	A	0.9597
3062	3.265	0.8571	A	0.9597
3059	3.269	2.46	A	0.9597
3059	3.269	0.2938	A	0.9597
3058	3.27	0.0547	A	0.9597
3058	3.27	1.071	A	0.9597
1619	6.179	0.0033	A	0.9691
1618	6.179	0.4223	A	0.9691
1612	6.203	0	A	0.9691
1612	6.203	0.8233	A	0.9691
1610	6.211	6.245	A	0.9691
1610	6.212	0.0013	A	0.9691
1602	6.242	0.3676	A	0.9691
1599	6.254	2.228	A	0.9691
1599	6.256	9.572	A	0.9691
1596	6.265	6.435	A	0.9691
1591	6.287	11.77	A	0.9691
1586	6.304	6.145	A	0.9691
1583	6.319	0.0002	A	0.9691
1582	6.321	3.01	A	0.9691
1574	6.354	0.0668	A	0.9691
1573	6.357	0.1569	A	0.9691
1563	6.399	9.131	A	0.9691
1551	6.446	5.392	A	0.9691
1530	6.537	4.635	A	0.9691
1523	6.565	13.84	A	0.9691
1505	6.645	25.67	A	0.9691
1502	6.656	26.41	A	0.9691
1499	6.671	14.95	A	0.9691
1495	6.687	0.3737	A	0.9691
1490	6.713	0.8647	A	0.9691
1470	6.804	11.26	A	0.9691
1469	6.808	7.083	A	0.9691
1467	6.818	0.4008	A	0.9691
1456	6.87	0.191	A	0.9691
1452	6.886	24.74	A	0.9691
1451	6.892	5.393	A	0.9691
1450	6.896	0.2337	A	0.9691
1437	6.957	37.35	A	0.9691
1437	6.959	28.45	A	0.9691
1428	7.001	16.79	A	0.9691
1415	7.067	1.781	A	0.9691
1409	7.097	0.0681	A	0.9691
1396	7.164	24.06	A	0.9691
1378	7.258	43.29	A	0.9691
1373	7.284	28.63	A	0.9691
1355	7.38	6.59	A	0.9691
1343	7.449	0.0471	A	0.9691
1342	7.453	0.0376	A	0.9691
1338	7.472	1.285	A	0.9691
1336	7.486	0.031	A	0.9691
1335	7.49	0.0065	A	0.9691
1330	7.518	0.0936	A	0.9691
1330	7.518	0.014	A	0.9691
1324	7.551	1.807	A	0.9691
1320	7.576	0.6985	A	0.9691
1315	7.606	1.648	A	0.9691
1313	7.617	4.52	A	0.9691
1309	7.64	1.009	A	0.9691
1307	7.648	2.858	A	0.9691
1307	7.648	4.684	A	0.9691
1300	7.69	1.763	A	0.9691
1297	7.71	3.421	A	0.9691
1289	7.757	0.4961	A	0.9691
1282	7.802	1.801	A	0.9691
1282	7.802	1.852	A	0.9691
1271	7.869	0.6668	A	0.9691
1266	7.897	9.657	A	0.9691
1246	8.029	0.192	A	0.9691
1244	8.04	0.3286	A	0.9691
1240	8.065	0.5783	A	0.9691
1236	8.092	0.1816	A	0.9691
1232	8.119	1.184	A	0.9691
1222	8.183	1.255	A	0.9691
1215	8.232	1.224	A	0.9691
1213	8.246	1.888	A	0.9691
1206	8.29	4.21	A	0.9691
1196	8.363	0.1739	A	0.9691
1190	8.404	0.7005	A	0.9691
1177	8.497	1.448	A	0.9691
1175	8.508	1.635	A	0.9691
1167	8.57	0.1219	A	0.9691
1166	8.577	0.5301	A	0.9691
1156	8.651	0.3083	A	0.9691
1150	8.695	1.29	A	0.9691
1131	8.841	0.1847	A	0.9691
1130	8.847	0.3168	A	0.9691
1122	8.911	7.002	A	0.9691
1118	8.947	0.7343	A	0.9691
1108	9.026	0.1526	A	0.9691
1106	9.038	0.0444	A	0.9691
1106	9.045	0.7201	A	0.9691
1096	9.125	0.3559	A	0.9691
1085	9.214	4.619	A	0.9691
1074	9.31	3.069	A	0.9794
1073	9.321	1.454	A	0.9794
1067	9.371	2.991	A	0.9794
1064	9.395	1.774	A	0.9794
1061	9.424	0.0661	A	0.9794
1055	9.48	3.657	A	0.9794
1030	9.707	2.446	A	0.9794
1009	9.907	0.4356	A	0.9794
1007	9.934	2.268	A	0.9794
998.9	10.01	1.316	A	0.9794
998.6	10.01	0.0007	A	0.9794
991.5	10.09	0.2554	A	0.9794
959.4	10.42	0.0067	A	0.9794
959.2	10.43	0.0004	A	0.9794
953.7	10.49	0.0003	A	0.9794
953.4	10.49	0.0041	A	0.9794
946.4	10.57	0.5386	A	0.9794
939.8	10.64	0.0824	A	0.9794
933.8	10.71	0.1901	A	0.9794
928.4	10.77	0.0794	A	0.9794
920.8	10.86	0.1484	A	0.9794
920.5	10.86	2.959	A	0.9794
907.7	11.02	0.0073	A	0.9794
907.6	11.02	0.1204	A	0.9794
894.3	11.18	0.0116	A	0.9794
885.8	11.29	0.4415	A	0.9794
882.2	11.34	0.0201	A	0.9794
872.6	11.46	1.195	A	0.9794
862	11.6	0.3541	A	0.9794
857.9	11.66	13.83	A	0.9794
853.2	11.72	0.0778	A	0.9794
853.1	11.72	0.165	A	0.9794
852.5	11.73	0.0874	A	0.9794
848	11.79	0.5054	A	0.9794
843.4	11.86	1.648	A	0.9794
842.1	11.88	0.0045	A	0.9794
832.8	12.01	26.16	A	0.9794
827.2	12.09	1.854	A	0.9794
822.5	12.16	2.157	A	0.9794
814.5	12.28	15.58	A	0.9794
803.1	12.45	0.1655	A	0.9794
796.4	12.56	0.1951	A	0.9794
782	12.79	0.0502	A	0.9794
780.8	12.81	62.13	A	0.9794
778.7	12.84	4.38	A	0.9794
769.4	13	2.671	A	0.9794
768.5	13.01	0.4259	A	0.9794
767.6	13.03	6.208	A	0.9794
759.8	13.16	5.35	A	0.9794
759.7	13.16	0.003	A	0.9794
754.5	13.25	141.7	A	0.9794
754.4	13.26	4.269	A	0.9794
741.8	13.48	13.13	A	0.9794
740	13.51	1.503	A	0.9794
736.1	13.58	4.22	A	0.9794
730.9	13.68	0.7176	A	0.9794
730.6	13.69	0.2676	A	0.9794
723.5	13.82	0.2726	A	0.9794
716.2	13.96	0.4135	A	0.9794
714.8	13.99	29.29	A	0.9794
714.3	14	0.3962	A	0.9794
710.6	14.07	2.442	A	0.9794
708.6	14.11	1.044	A	0.9794
705.3	14.18	0.8209	A	0.9794
694.2	14.41	1.496	A	0.9794
686.5	14.57	3.409	A	0.9794
681.2	14.68	0.4767	A	0.9794
672.7	14.87	0.0628	A	0.9794
660.6	15.14	0.068	A	0.9794
657.2	15.22	0.004	A	0.9794
644.4	15.52	0.0235	A	0.9794
630.9	15.85	3.03	A	0.9794
630.8	15.85	0.9605	A	0.9794
622.6	16.06	1.094	A	0.9794
622.2	16.07	0.2039	A	0.9794
620.1	16.13	1.482	A	0.9794
615.6	16.24	3.314	A	0.9794
615	16.26	0.0416	A	0.9794
602.4	16.6	0.3824	A	0.9794
599.8	16.67	0.1074	A	0.9794
575.5	17.38	1.503	A	0.9794
563.2	17.76	5.174	A	0.9794
559.4	17.88	0.5447	A	0.9794
555.5	18	0.0053	A	0.9794
554.6	18.03	0.1778	A	0.9794
544.4	18.37	3.593	A	0.9794
543.4	18.4	7.074	A	0.9794
539.8	18.53	1.833	A	0.9794
533.2	18.75	5.277	A	0.9794
528.5	18.92	7.958	A	0.9794
524.5	19.06	0.7255	A	0.9794
496.3	20.15	0.3021	A	0.9794
485.9	20.58	4.985	A	0.9794
484	20.66	1.12	A	0.9794
480.9	20.79	0.8328	A	0.9794
460.2	21.73	0.054	A	0.9794
456.2	21.92	0.3447	A	0.9794
450.6	22.19	0.0031	A	0.9794
447	22.37	0.3327	A	0.9794
439	22.78	2.469	A	0.9794
431.4	23.18	0.3384	A	0.9794
430.3	23.24	0.0664	A	0.9794
424.8	23.54	0.1342	A	0.9794
419.6	23.83	1.092	A	0.9794
414	24.16	0.0435	A	0.9794
405.5	24.66	0.4532	A	0.9794
404.7	24.71	0.9284	A	0.9794
396.6	25.21	0.0317	A	0.9794
389.2	25.69	2.905	A	0.9794
387.5	25.81	0.6862	A	0.9794
356.8	28.02	0.1858	A	0.9794
338.4	29.55	0.0927	A	0.9794
320.1	31.24	0.024	A	0.9794
319.6	31.29	0.6883	A	0.9794
306	32.68	0.1537	A	0.9794
291.7	34.29	0.3337	A	0.9794
284	35.21	0.2404	A	0.9794
275.5	36.3	0.0432	A	0.9794
273.7	36.53	0.0107	A	0.9794
273.3	36.6	0	A	0.9794
242.3	41.27	0.0459	A	0.9794
231.9	43.12	0.0272	A	0.9794
204.7	48.86	1.299	A	0.9794
196.7	50.84	0.0708	A	0.9794
195.2	51.23	0.1583	A	0.9794
190.5	52.5	0.0019	A	0.9794
157.6	63.46	0.0159	A	0.9794
153	65.37	0.0213	A	0.9794
143.4	69.72	0.0174	A	0.9794
134.8	74.2	0.0244	A	0.9794
133	75.18	0.037	A	0.9794
120.1	83.3	1.826	A	0.9794
114.3	87.48	0	A	0.9794
100.2	99.77	0.006	A	0.9794
81.97	122	0.2105	A	0.9794
73.79	135.5	0.0178	A	0.9794
71.84	139.2	0.1738	A	0.9794
71.83	139.2	0.0043	A	0.9794
50.54	197.9	0.3696	A	0.9794
41.51	240.9	0.0006	A	0.9794
38.19	261.9	0.0091	A	0.9794
34.49	289.9	0.1826	A	0.9794
20.42	489.7	0.038	A	0.9794
12.95	772.2	0.004	A	0.9794
9.375	1067	0.0007	A	0.9794
8.699	1150	0.0039	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