NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.169	8.538	A	0.9597
3154	3.171	10.56	A	0.9597
3131	3.194	33.33	A	0.9597
3123	3.202	11.59	A	0.9597
3122	3.203	34.65	A	0.9597
3120	3.205	25.02	A	0.9597
3108	3.217	5.993	A	0.9597
3107	3.219	0.6991	A	0.9597
3104	3.222	8.086	A	0.9597
3103	3.223	7.108	A	0.9597
3102	3.224	3.047	A	0.9597
3101	3.225	7.816	A	0.9597
3100	3.226	3.931	A	0.9597
3098	3.227	18.54	A	0.9597
3088	3.239	9.607	A	0.9597
3087	3.239	15.61	A	0.9597
3086	3.241	13.2	A	0.9597
3082	3.244	13.34	A	0.9597
3080	3.247	7.553	A	0.9597
3076	3.251	0.8919	A	0.9597
3075	3.252	0.4579	A	0.9597
3074	3.253	0.2945	A	0.9597
1612	6.203	1.144	A	0.9691
1611	6.209	11.87	A	0.9691
1610	6.213	59.65	A	0.9691
1606	6.228	29.75	A	0.9691
1589	6.292	115	A	0.9691
1584	6.313	289.8	A	0.9691
1580	6.328	60.39	A	0.9691
1572	6.363	175.7	A	0.9691
1570	6.371	41.16	A	0.9691
1568	6.378	107.1	A	0.9691
1566	6.387	363.6	A	0.9691
1541	6.487	44.11	A	0.9691
1534	6.52	46.06	A	0.9691
1525	6.557	33.7	A	0.9691
1521	6.577	0.5909	A	0.9691
1502	6.658	0.287	A	0.9691
1499	6.669	47.3	A	0.9691
1487	6.724	79.47	A	0.9691
1482	6.747	6.195	A	0.9691
1472	6.794	275.8	A	0.9691
1467	6.819	23.27	A	0.9691
1462	6.84	255.5	A	0.9691
1461	6.846	19.26	A	0.9691
1452	6.889	58.52	A	0.9691
1447	6.909	35.94	A	0.9691
1434	6.973	9.157	A	0.9691
1426	7.012	3.365	A	0.9691
1415	7.069	46.15	A	0.9691
1409	7.096	15.11	A	0.9691
1389	7.2	34.59	A	0.9691
1378	7.255	34.92	A	0.9691
1375	7.273	20.9	A	0.9691
1370	7.297	41.97	A	0.9691
1370	7.3	41.04	A	0.9691
1362	7.344	78	A	0.9691
1349	7.413	221.3	A	0.9691
1341	7.456	41.43	A	0.9691
1339	7.47	75.51	A	0.9691
1333	7.504	117.1	A	0.9691
1332	7.508	91.41	A	0.9691
1327	7.537	6.797	A	0.9691
1318	7.586	6.759	A	0.9691
1315	7.605	66.9	A	0.9691
1307	7.653	149.6	A	0.9691
1305	7.663	45.62	A	0.9691
1284	7.788	152.7	A	0.9691
1274	7.849	24.25	A	0.9691
1268	7.887	135.1	A	0.9691
1256	7.96	78.89	A	0.9691
1255	7.97	156.5	A	0.9691
1252	7.985	44.6	A	0.9691
1247	8.022	115.5	A	0.9691
1230	8.133	26.56	A	0.9691
1224	8.167	172.4	A	0.9691
1215	8.234	54.44	A	0.9691
1202	8.32	676.5	A	0.9691
1192	8.386	34.07	A	0.9691
1186	8.429	82.72	A	0.9691
1180	8.473	2.239	A	0.9691
1177	8.498	8.527	A	0.9691
1172	8.53	30.85	A	0.9691
1166	8.575	25.18	A	0.9691
1142	8.759	20.58	A	0.9691
1134	8.816	11.34	A	0.9691
1124	8.898	25.93	A	0.9691
1117	8.949	16.48	A	0.9691
1109	9.02	10.66	A	0.9691
1087	9.201	12.77	A	0.9691
1084	9.228	14.1	A	0.9794
1081	9.248	49.83	A	0.9691
1069	9.355	7.977	A	0.9794
1066	9.378	14.59	A	0.9794
1059	9.444	20.76	A	0.9794
1053	9.501	30.14	A	0.9794
1032	9.692	123.9	A	0.9794
1001	9.994	0.3447	A	0.9794
999	10.01	30.53	A	0.9794
989.1	10.11	0.3527	A	0.9794
979.6	10.21	0.0302	A	0.9794
978.3	10.22	0.0196	A	0.9794
977.7	10.23	0.0296	A	0.9794
963.2	10.38	0.0042	A	0.9794
960.5	10.41	0.14	A	0.9794
941.4	10.62	0.4541	A	0.9794
932	10.73	0.071	A	0.9794
929.9	10.75	0.6627	A	0.9794
922.6	10.84	0.2099	A	0.9794
909.2	11	29.47	A	0.9794
905.5	11.04	4.673	A	0.9794
890	11.24	0.2603	A	0.9794
888	11.26	0.1606	A	0.9794
884.2	11.31	37.55	A	0.9794
857.3	11.67	1.244	A	0.9794
854.4	11.7	1.054	A	0.9794
849.8	11.77	0.1015	A	0.9794
841.6	11.88	13.93	A	0.9794
833.4	12	8.741	A	0.9794
827.8	12.08	13.29	A	0.9794
824.3	12.13	11.03	A	0.9794
807	12.39	8.38	A	0.9794
799.6	12.51	22.66	A	0.9794
794.6	12.59	33.8	A	0.9794
794	12.59	36.33	A	0.9794
774.7	12.91	10.74	A	0.9794
764.9	13.07	36.62	A	0.9794
758.7	13.18	52.5	A	0.9794
756.9	13.21	14.06	A	0.9794
756.1	13.23	43.89	A	0.9794
748.4	13.36	38.73	A	0.9794
743.7	13.45	14.7	A	0.9794
740.2	13.51	13.55	A	0.9794
736	13.59	2.498	A	0.9794
721.8	13.85	2.884	A	0.9794
716.4	13.96	0.3617	A	0.9794
708.7	14.11	0.6646	A	0.9794
703.1	14.22	15.02	A	0.9794
689.3	14.51	32.03	A	0.9794
687.9	14.54	1.194	A	0.9794
668.5	14.96	0.207	A	0.9794
663.4	15.07	4.26	A	0.9794
660.6	15.14	0.6992	A	0.9794
656.8	15.23	52.2	A	0.9794
653.5	15.3	5.791	A	0.9794
636.5	15.71	28.75	A	0.9794
628.2	15.92	0.2407	A	0.9794
626.8	15.95	4.874	A	0.9794
619.2	16.15	0.8174	A	0.9794
609.4	16.41	4.259	A	0.9794
607	16.47	0.8175	A	0.9794
605.4	16.52	1.35	A	0.9794
593.8	16.84	0.9204	A	0.9794
584.2	17.12	8.862	A	0.9794
575.7	17.37	0.7247	A	0.9794
564	17.73	0.4831	A	0.9794
548.8	18.22	1.683	A	0.9794
547.8	18.25	3.311	A	0.9794
544.3	18.37	3.042	A	0.9794
529.5	18.88	0.4809	A	0.9794
525.3	19.04	1.847	A	0.9794
522.4	19.14	1.448	A	0.9794
519.2	19.26	3.372	A	0.9794
497.8	20.09	1.204	A	0.9794
484.1	20.66	0.0739	A	0.9794
472.7	21.16	2.124	A	0.9794
470.9	21.23	9.443	A	0.9794
464.6	21.52	1.136	A	0.9794
450.5	22.2	2.111	A	0.9794
442.6	22.59	0.7495	A	0.9794
438.3	22.81	0.2171	A	0.9794
431.4	23.18	0.485	A	0.9794
428.8	23.32	3.4	A	0.9794
409.1	24.44	0.461	A	0.9794
383	26.11	0.253	A	0.9794
367.9	27.18	1.559	A	0.9794
366.2	27.31	0.6345	A	0.9794
339.7	29.44	0.3345	A	0.9794
333.1	30.02	0.1781	A	0.9794
322.7	30.99	1.033	A	0.9794
304.9	32.79	2.356	A	0.9794
292.6	34.18	0.2088	A	0.9794
290.6	34.41	0.0767	A	0.9794
277	36.1	0.8296	A	0.9794
271.8	36.8	0.3514	A	0.9794
253.9	39.39	0.2087	A	0.9794
225.8	44.29	2.614	A	0.9794
219.7	45.51	3.377	A	0.9794
218.9	45.69	26.94	A	0.9794
175.3	57.04	0.0459	A	0.9794
165.3	60.5	0.2414	A	0.9794
157.3	63.59	1.626	A	0.9794
138.7	72.12	0.5074	A	0.9794
130.6	76.59	0.3202	A	0.9794
127.3	78.55	0.982	A	0.9794
113.1	88.39	0.0304	A	0.9794
86.64	115.4	0.3655	A	0.9794
75.39	132.6	1.43	A	0.9794
66.31	150.8	0.0002	A	0.9794
56.21	177.9	0.017	A	0.9794
44.99	222.3	0.7658	A	0.9794
28.44	351.6	0.1016	A	0.9794
11.18	894.2	0.0129	A	0.9794
9.693	1032	0.0015	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