NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3139	3.186	3.42	A	0.9597
3136	3.189	25	A	0.9597
3134	3.191	19.4	A	0.9597
3120	3.205	16	A	0.9597
3110	3.216	26.7	A	0.9597
3108	3.217	50.4	A	0.9597
3108	3.217	36.7	A	0.9597
3097	3.229	4.76	A	0.9597
3095	3.231	11.1	A	0.9597
3094	3.232	1.76	A	0.9597
3092	3.234	30.9	A	0.9597
3092	3.235	15.9	A	0.9597
3090	3.236	10.1	A	0.9597
3089	3.237	4.03	A	0.9597
3088	3.238	4.67	A	0.9597
3088	3.239	5.13	A	0.9597
3074	3.253	34.8	A	0.9597
3073	3.254	18.8	A	0.9597
3073	3.254	44.5	A	0.9597
3072	3.255	40.3	A	0.9597
3063	3.265	21.7	A	0.9597
3063	3.265	10	A	0.9597
3059	3.269	1.45	A	0.9597
3059	3.269	0.105	A	0.9597
3058	3.27	0.535	A	0.9597
3058	3.27	0.557	A	0.9597
1620	6.171	0.002	A	0.9691
1616	6.187	0.0357	A	0.9691
1615	6.193	0.411	A	0.9691
1612	6.202	0.615	A	0.9691
1609	6.214	0.903	A	0.9691
1604	6.233	1.69	A	0.9691
1603	6.239	0.472	A	0.9691
1597	6.261	13.5	A	0.9691
1590	6.287	0.42	A	0.9691
1585	6.308	5	A	0.9691
1583	6.315	0.142	A	0.9691
1578	6.339	0.144	A	0.9691
1573	6.359	0.341	A	0.9691
1563	6.399	3.78	A	0.9691
1546	6.47	13.4	A	0.9691
1525	6.557	13	A	0.9691
1507	6.638	32.5	A	0.9691
1502	6.656	28.5	A	0.9691
1495	6.691	0.222	A	0.9691
1493	6.697	1.2	A	0.9691
1481	6.752	9.61	A	0.9691
1473	6.791	0.102	A	0.9691
1466	6.819	5.83	A	0.9691
1453	6.883	7.29	A	0.9691
1448	6.904	1.95	A	0.9691
1447	6.91	5.93	A	0.9691
1438	6.953	17.7	A	0.9691
1436	6.961	89.7	A	0.9691
1423	7.027	14.6	A	0.9691
1409	7.099	0.149	A	0.9691
1400	7.141	30.4	A	0.9691
1376	7.269	23.1	A	0.9691
1348	7.421	0.526	A	0.9691
1342	7.454	0.208	A	0.9691
1338	7.476	0.968	A	0.9691
1334	7.499	0.0702	A	0.9691
1333	7.499	0.0766	A	0.9691
1326	7.539	0.144	A	0.9691
1325	7.549	0.641	A	0.9691
1317	7.593	1.31	A	0.9691
1313	7.614	0.434	A	0.9691
1311	7.627	0.423	A	0.9691
1309	7.64	3.6	A	0.9691
1304	7.67	2.01	A	0.9691
1298	7.705	2.39	A	0.9691
1292	7.743	6.16	A	0.9691
1286	7.777	0.728	A	0.9691
1273	7.853	2.59	A	0.9691
1268	7.888	0.37	A	0.9691
1256	7.959	5.11	A	0.9691
1251	7.993	2.9	A	0.9691
1241	8.06	0.0475	A	0.9691
1236	8.091	4.34	A	0.9691
1231	8.122	2.51	A	0.9691
1223	8.178	2.35	A	0.9691
1213	8.246	0.104	A	0.9691
1202	8.317	0.744	A	0.9691
1194	8.373	0.0773	A	0.9691
1190	8.4	0.822	A	0.9691
1176	8.505	1.8	A	0.9691
1172	8.535	1.22	A	0.9691
1170	8.549	2.82	A	0.9691
1166	8.578	0.0069	A	0.9691
1144	8.739	0.314	A	0.9691
1130	8.847	0.171	A	0.9691
1121	8.917	1.09	A	0.9691
1116	8.959	2.29	A	0.9691
1108	9.025	0.383	A	0.9691
1106	9.043	0.644	A	0.9691
1098	9.105	0.91	A	0.9691
1086	9.205	0.131	A	0.9794
1076	9.293	3.81	A	0.9794
1072	9.328	1.57	A	0.9794
1070	9.349	6.34	A	0.9794
1064	9.401	0.311	A	0.9794
1063	9.41	1.81	A	0.9794
1042	9.601	1.93	A	0.9794
1008	9.918	0.268	A	0.9794
1006	9.937	3.79	A	0.9794
1001	9.987	0.675	A	0.9794
996.7	10.03	0.242	A	0.9794
992.2	10.08	0.0982	A	0.9794
958.9	10.43	0.0003	A	0.9794
958.6	10.43	0.0038	A	0.9794
955.2	10.47	0.0115	A	0.9794
952.9	10.49	0.0018	A	0.9794
941.2	10.63	0.658	A	0.9794
940	10.64	0.177	A	0.9794
920.2	10.87	2.05	A	0.9794
916.1	10.92	0.0371	A	0.9794
915.7	10.92	0.0203	A	0.9794
914.4	10.94	0.764	A	0.9794
906.4	11.03	0.166	A	0.9794
875.6	11.42	0.331	A	0.9794
872.8	11.46	1.83	A	0.9794
863.4	11.58	1.27	A	0.9794
856.7	11.67	3.61	A	0.9794
854.3	11.71	0.993	A	0.9794
851.6	11.74	0.129	A	0.9794
851.2	11.75	3.6	A	0.9794
845.8	11.82	1.07	A	0.9794
843.4	11.86	2.12	A	0.9794
828.3	12.07	18	A	0.9794
818.5	12.22	0.0681	A	0.9794
809.4	12.36	11.9	A	0.9794
804.9	12.42	10	A	0.9794
793.5	12.6	0.142	A	0.9794
790.1	12.66	25	A	0.9794
777.8	12.86	0.315	A	0.9794
774.6	12.91	0.323	A	0.9794
773.9	12.92	0.006	A	0.9794
761.7	13.13	2.38	A	0.9794
755.6	13.23	0.775	A	0.9794
755	13.24	0.373	A	0.9794
753.6	13.27	176	A	0.9794
753.2	13.28	13.5	A	0.9794
747.1	13.39	1.28	A	0.9794
742.3	13.47	0.625	A	0.9794
728	13.74	0.524	A	0.9794
718	13.93	2.43	A	0.9794
717.3	13.94	4.67	A	0.9794
708.3	14.12	9.26	A	0.9794
704.8	14.19	0.144	A	0.9794
701.7	14.25	1.34	A	0.9794
699.2	14.3	2.75	A	0.9794
681.5	14.67	1	A	0.9794
674.3	14.83	0.421	A	0.9794
667.7	14.98	0.963	A	0.9794
656	15.24	1.77	A	0.9794
655.2	15.26	1.44	A	0.9794
635.4	15.74	0.156	A	0.9794
628.8	15.9	11.2	A	0.9794
623	16.05	1.17	A	0.9794
619.4	16.14	3.34	A	0.9794
611.5	16.35	1.58	A	0.9794
609.3	16.41	0.319	A	0.9794
600.6	16.65	0.502	A	0.9794
585.3	17.09	0.14	A	0.9794
559.7	17.87	2.49	A	0.9794
558.7	17.9	0.855	A	0.9794
555.1	18.01	0.0517	A	0.9794
551.1	18.15	3.23	A	0.9794
548.7	18.22	2.85	A	0.9794
537.8	18.6	0.293	A	0.9794
509.2	19.64	0.721	A	0.9794
500.1	20	22.3	A	0.9794
492.4	20.31	0.448	A	0.9794
488.7	20.46	0.469	A	0.9794
475.2	21.04	0.584	A	0.9794
456	21.93	0.366	A	0.9794
452.3	22.11	0.0599	A	0.9794
443.8	22.53	0.107	A	0.9794
431.3	23.19	2.42	A	0.9794
428.2	23.36	0.462	A	0.9794
427.4	23.4	0.535	A	0.9794
417.4	23.96	0.0686	A	0.9794
412.7	24.23	0.974	A	0.9794
411	24.33	0.536	A	0.9794
404.9	24.7	0.806	A	0.9794
397.9	25.13	0.387	A	0.9794
388.6	25.73	0.456	A	0.9794
355.4	28.14	0.0702	A	0.9794
349.1	28.64	0.517	A	0.9794
328.7	30.42	0.286	A	0.9794
326	30.67	0.0224	A	0.9794
277.9	35.98	0.13	A	0.9794
277.2	36.08	0.246	A	0.9794
270.2	37.01	0.0901	A	0.9794
270	37.04	0.0055	A	0.9794
236	42.37	0.877	A	0.9794
230	43.48	0.0749	A	0.9794
202.3	49.44	0.0418	A	0.9794
184.1	54.32	0.0821	A	0.9794
180.4	55.43	0.0284	A	0.9794
152.9	65.42	0.0862	A	0.9794
152.2	65.72	0.0478	A	0.9794
139.8	71.52	0.828	A	0.9794
119.1	83.98	0.174	A	0.9794
113.1	88.45	0.592	A	0.9794
111.3	89.85	0.402	A	0.9794
89.89	111.2	0.14	A	0.9794
73.23	136.5	0.0064	A	0.9794
68.44	146.1	0.0465	A	0.9794
58.19	171.8	0.392	A	0.9794
47.54	210.3	0.167	A	0.9794
45.75	218.6	0.0136	A	0.9794
32.8	304.9	0.043	A	0.9794
15.87	630.3	0.0183	A	0.9794
8.369	1195	0.0001	A	0.9794
6.62	1510	0.0023	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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