NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.18	9.767	A	0.9597
3143	3.182	14.3	A	0.9597
3114	3.211	49.36	A	0.9597
3113	3.212	68.83	A	0.9597
3111	3.215	18.74	A	0.9597
3110	3.215	57.95	A	0.9597
3107	3.219	1.223	A	0.9597
3105	3.22	3.748	A	0.9597
3099	3.227	14.93	A	0.9597
3098	3.228	5.894	A	0.9597
3095	3.231	0.4818	A	0.9597
3094	3.232	14.5	A	0.9597
3092	3.234	12.5	A	0.9597
3091	3.235	8.904	A	0.9597
3090	3.237	1.007	A	0.9597
3084	3.242	4.294	A	0.9597
3083	3.243	1.536	A	0.9597
3083	3.244	2.235	A	0.9597
3073	3.254	28.18	A	0.9597
3073	3.254	52.14	A	0.9597
3072	3.255	50.95	A	0.9597
3063	3.265	20.81	A	0.9597
3063	3.265	17.41	A	0.9597
3059	3.269	1.864	A	0.9597
3059	3.269	1.198	A	0.9597
3059	3.269	1.28	A	0.9597
1616	6.19	0.3447	A	0.9691
1615	6.191	0.0914	A	0.9691
1615	6.191	1.738	A	0.9691
1609	6.217	1.518	A	0.9691
1606	6.227	5.77	A	0.9691
1605	6.23	9.136	A	0.9691
1602	6.243	8.409	A	0.9691
1600	6.25	11.84	A	0.9691
1596	6.266	10.92	A	0.9691
1590	6.29	4.154	A	0.9691
1589	6.293	2.386	A	0.9691
1588	6.297	2.641	A	0.9691
1585	6.31	1.021	A	0.9691
1584	6.313	4.25	A	0.9691
1564	6.392	0.4443	A	0.9691
1554	6.433	0.6462	A	0.9691
1553	6.438	0.004	A	0.9691
1543	6.481	0.8896	A	0.9691
1530	6.534	3.82	A	0.9691
1523	6.566	7.753	A	0.9691
1508	6.63	5.03	A	0.9691
1501	6.661	1.675	A	0.9691
1492	6.704	1.845	A	0.9691
1484	6.74	20.89	A	0.9691
1479	6.761	18.72	A	0.9691
1474	6.784	5.723	A	0.9691
1474	6.785	10.41	A	0.9691
1470	6.805	1.41	A	0.9691
1458	6.86	6.989	A	0.9691
1452	6.888	6.511	A	0.9691
1443	6.929	7.505	A	0.9691
1435	6.971	22.93	A	0.9691
1430	6.994	16.96	A	0.9691
1418	7.051	26.53	A	0.9691
1407	7.105	7.239	A	0.9691
1394	7.175	15.79	A	0.9691
1387	7.211	0.5025	A	0.9691
1383	7.23	17.29	A	0.9691
1380	7.248	4.297	A	0.9691
1372	7.286	17.31	A	0.9691
1367	7.313	1.471	A	0.9691
1361	7.346	0.183	A	0.9691
1355	7.377	14.07	A	0.9691
1353	7.393	0.4223	A	0.9691
1347	7.425	4.869	A	0.9691
1344	7.44	3.617	A	0.9691
1339	7.466	0.978	A	0.9691
1335	7.489	2.985	A	0.9691
1331	7.514	0.4266	A	0.9691
1329	7.524	2.208	A	0.9691
1326	7.54	0.1595	A	0.9691
1324	7.553	11.96	A	0.9691
1314	7.612	2.494	A	0.9691
1310	7.632	2.344	A	0.9691
1305	7.664	2.408	A	0.9691
1296	7.714	3.363	A	0.9691
1292	7.742	2.929	A	0.9691
1283	7.794	2.416	A	0.9691
1279	7.819	0.8443	A	0.9691
1267	7.892	0.3333	A	0.9691
1264	7.91	6.348	A	0.9691
1258	7.948	3.155	A	0.9691
1255	7.968	2.171	A	0.9691
1250	8.002	1.847	A	0.9691
1245	8.032	4.087	A	0.9691
1241	8.056	0.0679	A	0.9691
1232	8.117	4.548	A	0.9691
1223	8.175	1.21	A	0.9691
1221	8.188	1.164	A	0.9691
1210	8.263	0.933	A	0.9691
1192	8.39	0.2157	A	0.9691
1190	8.403	0.7113	A	0.9691
1177	8.496	1.222	A	0.9691
1172	8.529	4.13	A	0.9691
1169	8.551	0.794	A	0.9691
1166	8.574	0.5366	A	0.9691
1157	8.644	1.964	A	0.9691
1154	8.668	0.6676	A	0.9691
1142	8.756	0.0555	A	0.9691
1132	8.834	3.575	A	0.9691
1130	8.848	0.1537	A	0.9691
1116	8.962	0.7403	A	0.9691
1111	9.004	4.946	A	0.9691
1100	9.092	2.261	A	0.9691
1092	9.156	1.123	A	0.9691
1087	9.203	0.098	A	0.9691
1078	9.278	1.139	A	0.9794
1070	9.349	3.266	A	0.9794
1066	9.384	2.352	A	0.9794
1061	9.425	4.55	A	0.9794
1057	9.456	1.644	A	0.9794
1045	9.569	2.728	A	0.9794
1036	9.651	1.128	A	0.9794
1007	9.934	0.2168	A	0.9794
1006	9.94	0.17	A	0.9794
990.1	10.1	0.0811	A	0.9794
957.9	10.44	0.0027	A	0.9794
957.8	10.44	0.0078	A	0.9794
955.9	10.46	0.0025	A	0.9794
943.5	10.6	0.9972	A	0.9794
940.4	10.63	0.0774	A	0.9794
938.7	10.65	0.5398	A	0.9794
925	10.81	0.013	A	0.9794
919.7	10.87	0.4884	A	0.9794
916.6	10.91	0.6249	A	0.9794
914.5	10.93	1.108	A	0.9794
903	11.07	0.7391	A	0.9794
901.1	11.1	0.1564	A	0.9794
899.4	11.12	0.2843	A	0.9794
890.8	11.23	0.1461	A	0.9794
874.1	11.44	0.6648	A	0.9794
868.9	11.51	0.3644	A	0.9794
865.3	11.56	0.7226	A	0.9794
861.9	11.6	0.2804	A	0.9794
846.5	11.81	0.0598	A	0.9794
845.9	11.82	0.3954	A	0.9794
844.8	11.84	0.0011	A	0.9794
842.5	11.87	5.238	A	0.9794
815.6	12.26	13.07	A	0.9794
811	12.33	1.905	A	0.9794
807.6	12.38	1.669	A	0.9794
805.3	12.42	4.671	A	0.9794
799.3	12.51	56.71	A	0.9794
797.3	12.54	20.98	A	0.9794
796.5	12.56	9.806	A	0.9794
791.2	12.64	4.432	A	0.9794
786.9	12.71	20.02	A	0.9794
784.3	12.75	2.081	A	0.9794
771.2	12.97	0.6183	A	0.9794
758.7	13.18	8.594	A	0.9794
756.8	13.21	34.86	A	0.9794
752.9	13.28	58.27	A	0.9794
750.6	13.32	9.577	A	0.9794
750.2	13.33	3.537	A	0.9794
746.2	13.4	21.2	A	0.9794
739.7	13.52	17.6	A	0.9794
733.4	13.64	3.088	A	0.9794
732.2	13.66	6.109	A	0.9794
724.9	13.8	3.342	A	0.9794
718.4	13.92	0.1868	A	0.9794
715.1	13.98	1.478	A	0.9794
713.8	14.01	2.883	A	0.9794
712.5	14.04	0.3877	A	0.9794
692.9	14.43	0.6597	A	0.9794
692.6	14.44	2.746	A	0.9794
689.2	14.51	0.7095	A	0.9794
683.6	14.63	0.2528	A	0.9794
678.1	14.75	1.328	A	0.9794
672.9	14.86	2.647	A	0.9794
670	14.93	0.4663	A	0.9794
665.3	15.03	6.086	A	0.9794
639.5	15.64	0.8776	A	0.9794
635.8	15.73	1.012	A	0.9794
635.6	15.73	9.71	A	0.9794
628.9	15.9	0.5973	A	0.9794
621.7	16.09	4.595	A	0.9794
619.5	16.14	0.1862	A	0.9794
614.8	16.27	2.484	A	0.9794
613.1	16.31	0.4893	A	0.9794
609.4	16.41	0.5634	A	0.9794
600	16.67	6.495	A	0.9794
595.6	16.79	0.6967	A	0.9794
584.7	17.1	0.1381	A	0.9794
581.2	17.21	5.473	A	0.9794
574	17.42	0.1876	A	0.9794
568.2	17.6	0.1203	A	0.9794
565.1	17.7	0.2182	A	0.9794
555.2	18.01	4.494	A	0.9794
551.7	18.13	0.7388	A	0.9794
536.1	18.65	0.3918	A	0.9794
532.8	18.77	2.828	A	0.9794
525.8	19.02	1.598	A	0.9794
515.5	19.4	0.0354	A	0.9794
511.3	19.56	1.083	A	0.9794
503.4	19.87	3.355	A	0.9794
496.7	20.13	0.6069	A	0.9794
489.5	20.43	0.084	A	0.9794
487.1	20.53	1.667	A	0.9794
480.8	20.8	0.3307	A	0.9794
470.9	21.24	0.0098	A	0.9794
460.8	21.7	0.2897	A	0.9794
458.9	21.79	0.6429	A	0.9794
447.6	22.34	3.96	A	0.9794
445.8	22.43	2.739	A	0.9794
439.4	22.76	1.119	A	0.9794
436.6	22.9	0.8474	A	0.9794
419.1	23.86	0.1422	A	0.9794
413.4	24.19	0.2471	A	0.9794
403.3	24.79	1.789	A	0.9794
384.7	25.99	0.0043	A	0.9794
376.2	26.58	0.1097	A	0.9794
338.2	29.57	0.0701	A	0.9794
336.9	29.68	0.2912	A	0.9794
330.7	30.24	0.4754	A	0.9794
319.1	31.34	0.0023	A	0.9794
317.5	31.5	0.0969	A	0.9794
315.5	31.69	0.0941	A	0.9794
304.4	32.86	0.0078	A	0.9794
303.9	32.91	0.0878	A	0.9794
295.3	33.86	0.0684	A	0.9794
292.7	34.16	0.105	A	0.9794
283.9	35.22	0.0838	A	0.9794
277.9	35.98	0.102	A	0.9794
252.3	39.63	0.1758	A	0.9794
240	41.66	0.1507	A	0.9794
212.4	47.07	0.1602	A	0.9794
199	50.25	0.1126	A	0.9794
178.8	55.94	0.0881	A	0.9794
170.9	58.53	0.1664	A	0.9794
154.7	64.64	0.1344	A	0.9794
154	64.93	0.0607	A	0.9794
143.7	69.6	0.3345	A	0.9794
131.7	75.94	1.323	A	0.9794
121	82.67	0.201	A	0.9794
115.8	86.34	0.4366	A	0.9794
88.58	112.9	0.0163	A	0.9794
82.03	121.9	0.0851	A	0.9794
73.18	136.7	0.1864	A	0.9794
71.31	140.2	0.1977	A	0.9794
65.72	152.2	0.1068	A	0.9794
53.51	186.9	0.4027	A	0.9794
31.51	317.3	0.0349	A	0.9794
27.26	366.8	0.0802	A	0.9794
21.5	465.1	0.0125	A	0.9794
7.305	1369	0.0062	A	0.9794
4.551	2197	0.0003	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