NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3147	3.178	11.82	A	0.9597
3145	3.18	18.32	A	0.9597
3136	3.189	15.88	A	0.9597
3125	3.2	10.84	A	0.9597
3113	3.212	62.35	A	0.9597
3110	3.215	32.31	A	0.9597
3109	3.217	55.37	A	0.9597
3105	3.221	5.377	A	0.9597
3097	3.229	6.268	A	0.9597
3096	3.23	15.51	A	0.9597
3094	3.232	8.752	A	0.9597
3093	3.234	11.82	A	0.9597
3092	3.234	6.985	A	0.9597
3091	3.235	23.01	A	0.9597
3091	3.236	13.82	A	0.9597
3088	3.238	0.9502	A	0.9597
3083	3.243	9.146	A	0.9597
3083	3.244	2.833	A	0.9597
3074	3.253	36.55	A	0.9597
3073	3.254	37.67	A	0.9597
3073	3.254	8.296	A	0.9597
3073	3.255	68.06	A	0.9597
3072	3.255	32.96	A	0.9597
3059	3.269	0.7212	A	0.9597
3059	3.269	3.479	A	0.9597
3059	3.269	0.0792	A	0.9597
3059	3.269	0.7305	A	0.9597
3058	3.27	0.4479	A	0.9597
1618	6.179	0.0473	A	0.9691
1616	6.19	0.0787	A	0.9691
1615	6.191	0.0805	A	0.9691
1615	6.192	0.1475	A	0.9691
1612	6.203	1.258	A	0.9691
1611	6.208	3.009	A	0.9691
1606	6.226	6.232	A	0.9691
1602	6.244	0.6353	A	0.9691
1599	6.254	0.5207	A	0.9691
1591	6.285	0.1463	A	0.9691
1585	6.311	0.0645	A	0.9691
1583	6.317	0.1995	A	0.9691
1583	6.319	1.983	A	0.9691
1575	6.349	1.53	A	0.9691
1569	6.372	2.352	A	0.9691
1562	6.401	3.412	A	0.9691
1551	6.445	5.25	A	0.9691
1542	6.487	4.987	A	0.9691
1533	6.524	13.09	A	0.9691
1522	6.57	8.236	A	0.9691
1508	6.63	4.269	A	0.9691
1502	6.66	60.54	A	0.9691
1496	6.686	10.81	A	0.9691
1494	6.696	21.29	A	0.9691
1477	6.771	1.231	A	0.9691
1473	6.789	0.0418	A	0.9691
1468	6.813	0.4009	A	0.9691
1464	6.831	0.8245	A	0.9691
1458	6.86	1.519	A	0.9691
1452	6.888	6.018	A	0.9691
1446	6.916	5.485	A	0.9691
1444	6.924	3.354	A	0.9691
1437	6.959	5.842	A	0.9691
1436	6.963	58.73	A	0.9691
1420	7.043	0.0161	A	0.9691
1407	7.107	1.727	A	0.9691
1402	7.135	11.95	A	0.9691
1384	7.225	6.38	A	0.9691
1379	7.253	41.34	A	0.9691
1377	7.26	21.21	A	0.9691
1365	7.328	1.989	A	0.9691
1363	7.337	4.56	A	0.9691
1359	7.359	5.566	A	0.9691
1349	7.411	8.382	A	0.9691
1344	7.438	0.3319	A	0.9691
1340	7.461	2.166	A	0.9691
1336	7.487	5.218	A	0.9691
1334	7.497	2.551	A	0.9691
1333	7.501	0.91	A	0.9691
1329	7.524	0.1442	A	0.9691
1323	7.561	3.723	A	0.9691
1319	7.579	2.359	A	0.9691
1315	7.604	3.313	A	0.9691
1305	7.661	0.9994	A	0.9691
1302	7.679	2.548	A	0.9691
1299	7.699	5.203	A	0.9691
1290	7.755	0.0824	A	0.9691
1284	7.791	0.9448	A	0.9691
1280	7.812	1.993	A	0.9691
1267	7.89	0.7978	A	0.9691
1266	7.901	0.2328	A	0.9691
1259	7.94	2.192	A	0.9691
1255	7.969	0.0971	A	0.9691
1248	8.01	0.7504	A	0.9691
1246	8.024	3.338	A	0.9691
1239	8.071	0.6645	A	0.9691
1235	8.097	0.11	A	0.9691
1230	8.129	0.9024	A	0.9691
1217	8.215	2.201	A	0.9691
1209	8.274	1.644	A	0.9691
1206	8.292	4.732	A	0.9691
1182	8.457	2.516	A	0.9691
1177	8.499	1.482	A	0.9691
1174	8.517	1.818	A	0.9691
1172	8.529	1.67	A	0.9691
1169	8.557	1.379	A	0.9691
1166	8.573	0.2134	A	0.9691
1155	8.657	0.0801	A	0.9691
1149	8.705	0.0775	A	0.9691
1136	8.804	0.5121	A	0.9691
1133	8.828	0.3734	A	0.9691
1130	8.849	0.1441	A	0.9691
1108	9.028	0.0579	A	0.9691
1106	9.043	0.0871	A	0.9691
1088	9.193	0.0894	A	0.9691
1080	9.256	2.291	A	0.9691
1075	9.303	4.681	A	0.9794
1073	9.322	7.324	A	0.9794
1068	9.365	0.9038	A	0.9794
1067	9.375	1.277	A	0.9794
1063	9.404	6.542	A	0.9794
1058	9.454	2.523	A	0.9794
1054	9.492	0.1764	A	0.9794
1039	9.628	2.638	A	0.9794
1008	9.92	0.6116	A	0.9794
1006	9.938	0.6075	A	0.9794
998.9	10.01	1.306	A	0.9794
989.9	10.1	0.1716	A	0.9794
958.8	10.43	0.0006	A	0.9794
957	10.45	0.0018	A	0.9794
956	10.46	0.0053	A	0.9794
955.1	10.47	0.0011	A	0.9794
952.9	10.49	0.0027	A	0.9794
930.5	10.75	0.0012	A	0.9794
922.5	10.84	0.0058	A	0.9794
920.2	10.87	0.6536	A	0.9794
918.6	10.89	2.117	A	0.9794
917.8	10.9	0.6106	A	0.9794
913.1	10.95	1.258	A	0.9794
906.9	11.03	0.0351	A	0.9794
906.3	11.03	0.1277	A	0.9794
897.2	11.15	0.4935	A	0.9794
892.8	11.2	0.1477	A	0.9794
866	11.55	0.0327	A	0.9794
853	11.72	2.934	A	0.9794
852	11.74	1.282	A	0.9794
849.7	11.77	0.1743	A	0.9794
846.6	11.81	0.0627	A	0.9794
843.1	11.86	0.0083	A	0.9794
835.9	11.96	0.6116	A	0.9794
832.6	12.01	0.1721	A	0.9794
818.5	12.22	26.36	A	0.9794
814.8	12.27	0.1597	A	0.9794
806.4	12.4	0.5243	A	0.9794
799.8	12.5	63.18	A	0.9794
798.6	12.52	0.902	A	0.9794
797.2	12.54	2.273	A	0.9794
783	12.77	6.322	A	0.9794
778.7	12.84	6.979	A	0.9794
771	12.97	0.1029	A	0.9794
767.2	13.03	4.48	A	0.9794
765.7	13.06	1.528	A	0.9794
758	13.19	1.003	A	0.9794
756.7	13.22	0.5453	A	0.9794
753.7	13.27	43.42	A	0.9794
753.5	13.27	14.84	A	0.9794
752	13.3	23.88	A	0.9794
750.7	13.32	74.73	A	0.9794
743.3	13.45	9.219	A	0.9794
735.9	13.59	3.63	A	0.9794
720.5	13.88	7.483	A	0.9794
718.2	13.92	0.2777	A	0.9794
715.8	13.97	1.635	A	0.9794
712.7	14.03	13.06	A	0.9794
710	14.09	4.524	A	0.9794
706.1	14.16	0.5717	A	0.9794
697	14.35	1.267	A	0.9794
692.8	14.43	0.0141	A	0.9794
683.5	14.63	0.2215	A	0.9794
678.6	14.74	1.101	A	0.9794
674.3	14.83	5.98	A	0.9794
669.9	14.93	0.5787	A	0.9794
664.5	15.05	0.418	A	0.9794
658.2	15.19	0.8336	A	0.9794
656	15.24	0.1299	A	0.9794
643	15.55	1.68	A	0.9794
634.4	15.76	2.983	A	0.9794
631.7	15.83	11.49	A	0.9794
620.8	16.11	3.813	A	0.9794
619.2	16.15	0.1728	A	0.9794
616.1	16.23	3.333	A	0.9794
613.7	16.29	0.7396	A	0.9794
612.3	16.33	0.5289	A	0.9794
609.1	16.42	0.6253	A	0.9794
607.7	16.46	0.7132	A	0.9794
585.1	17.09	0.0843	A	0.9794
579	17.27	0.1134	A	0.9794
568.8	17.58	0.3976	A	0.9794
567.9	17.61	2.38	A	0.9794
555.3	18.01	0.1926	A	0.9794
551.7	18.13	7.954	A	0.9794
550.7	18.16	2.048	A	0.9794
541.7	18.46	0.8691	A	0.9794
524	19.08	0.4872	A	0.9794
519.5	19.25	0.5031	A	0.9794
518.3	19.29	0.8648	A	0.9794
501.4	19.94	0.2058	A	0.9794
498.8	20.05	0.1181	A	0.9794
494.2	20.23	0.8547	A	0.9794
488.2	20.48	0.7703	A	0.9794
476.2	21	0.3365	A	0.9794
465.8	21.47	0.4632	A	0.9794
461.1	21.69	0.2809	A	0.9794
460.2	21.73	6.594	A	0.9794
451.3	22.16	1.782	A	0.9794
447	22.37	4.172	A	0.9794
444.8	22.48	0.6276	A	0.9794
435.1	22.98	0.6535	A	0.9794
418.2	23.91	0.4028	A	0.9794
413.8	24.17	0.1192	A	0.9794
405.5	24.66	0.7159	A	0.9794
393.2	25.43	1.103	A	0.9794
391.1	25.57	1.085	A	0.9794
381	26.25	0.2188	A	0.9794
356.7	28.03	0.1979	A	0.9794
351.9	28.42	0.9713	A	0.9794
335.9	29.77	0.6315	A	0.9794
312.9	31.96	0.0102	A	0.9794
306.1	32.67	0.0095	A	0.9794
297.6	33.6	0.3013	A	0.9794
296.7	33.71	0.022	A	0.9794
291.5	34.3	0.1814	A	0.9794
288.8	34.62	0.0332	A	0.9794
276.6	36.15	0.1027	A	0.9794
271.9	36.78	0.0042	A	0.9794
252.3	39.63	0.6361	A	0.9794
240.4	41.61	0.077	A	0.9794
220.1	45.44	0.225	A	0.9794
197.6	50.6	0.1787	A	0.9794
186.8	53.54	0.3307	A	0.9794
163.9	61.01	0.0382	A	0.9794
157.3	63.56	0.0781	A	0.9794
151.8	65.86	0.6762	A	0.9794
146.8	68.14	0.1634	A	0.9794
143.4	69.72	0.0422	A	0.9794
137.8	72.58	0.0898	A	0.9794
125	79.97	0.0245	A	0.9794
95.19	105.1	0.1776	A	0.9794
82.45	121.3	0.4926	A	0.9794
71.86	139.2	0.0939	A	0.9794
68.95	145	0.0587	A	0.9794
67.22	148.8	0.0054	A	0.9794
57.99	172.4	0.0266	A	0.9794
53.11	188.3	0.0071	A	0.9794
43.85	228	0.51	A	0.9794
37.46	266.9	0.0298	A	0.9794
23.59	423.9	0.0228	A	0.9794
15.99	625.2	0.0397	A	0.9794
6.838	1462	0.0001	A	0.9794
4.251	2352	0.0005	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