NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	16.51	A	0.9595
3133	3.192	26.75	A	0.9595
3125	3.2	46.82	A	0.9595
3113	3.212	8.478	A	0.9595
3112	3.213	10.07	A	0.9595
3107	3.219	71.33	A	0.9595
3102	3.224	148.2	A	0.9595
3099	3.227	176.9	A	0.9595
3098	3.228	86.75	A	0.9595
3094	3.232	20.62	A	0.9595
3093	3.233	17.03	A	0.9595
3091	3.235	4.978	A	0.9595
3089	3.237	6.217	A	0.9595
3089	3.238	9.43	A	0.9595
3084	3.242	49.84	A	0.9595
3084	3.243	4.368	A	0.9595
3081	3.245	0.4861	A	0.9595
3079	3.248	9.922	A	0.9595
3077	3.25	0.7132	A	0.9595
3064	3.264	79.93	A	0.9595
3062	3.266	121.2	A	0.9595
3062	3.266	24.29	A	0.9595
3059	3.269	65	A	0.9595
3047	3.282	59.31	A	0.9595
3045	3.284	13.19	A	0.9595
3044	3.285	63.83	A	0.9595
3044	3.286	0.5447	A	0.9595
3043	3.286	6.297	A	0.9595
3042	3.288	36.3	A	0.9595
3041	3.289	119.1	A	0.9595
1587	6.302	6.269	A	0.9523
1582	6.32	27.05	A	0.9523
1582	6.323	6.262	A	0.9523
1575	6.348	4.893	A	0.9523
1571	6.365	32.75	A	0.9523
1569	6.374	10.86	A	0.9523
1566	6.385	42.78	A	0.9523
1559	6.413	242.1	A	0.9523
1550	6.45	626.8	A	0.9523
1549	6.456	70.62	A	0.9523
1548	6.461	63.29	A	0.9523
1544	6.476	172	A	0.9523
1540	6.493	2544	A	0.9523
1533	6.525	2123	A	0.9523
1528	6.546	54.97	A	0.9523
1515	6.6	593.6	A	0.9523
1509	6.629	76.55	A	0.9523
1494	6.691	61.94	A	0.9523
1488	6.722	95.04	A	0.9523
1487	6.727	88.74	A	0.9523
1479	6.76	144.5	A	0.9523
1479	6.763	157.7	A	0.9523
1473	6.791	92.25	A	0.9523
1464	6.833	153	A	0.9523
1461	6.847	116.3	A	0.9523
1452	6.886	150.4	A	0.9523
1448	6.905	137.1	A	0.9523
1443	6.931	20.9	A	0.9523
1440	6.946	3.533	A	0.9523
1438	6.953	0.4897	A	0.9523
1429	6.999	650.3	A	0.9523
1422	7.034	10.89	A	0.9523
1418	7.055	306.8	A	0.9523
1411	7.085	465.3	A	0.9523
1401	7.136	403.8	A	0.9523
1388	7.206	22.41	A	0.9523
1385	7.222	456.3	A	0.9523
1375	7.271	38.48	A	0.9523
1364	7.329	241.1	A	0.9523
1356	7.375	38.83	A	0.9523
1346	7.428	40.73	A	0.9523
1337	7.479	50.37	A	0.9523
1332	7.507	57.37	A	0.9523
1326	7.542	92.94	A	0.9523
1322	7.565	184.7	A	0.9523
1318	7.587	10.65	A	0.9523
1314	7.611	576.3	A	0.9523
1313	7.618	226.7	A	0.9523
1308	7.645	5.645	A	0.9523
1304	7.671	58.97	A	0.9523
1300	7.693	247.3	A	0.9523
1297	7.708	38.64	A	0.9523
1294	7.727	147.1	A	0.9523
1294	7.731	16.49	A	0.9523
1292	7.741	511.8	A	0.9523
1281	7.808	360.5	A	0.9523
1279	7.819	71.21	A	0.9523
1273	7.854	62.1	A	0.9523
1271	7.87	1391	A	0.9523
1261	7.933	418.3	A	0.9523
1251	7.997	719.1	A	0.9523
1248	8.016	419.6	A	0.9523
1239	8.07	173.6	A	0.9523
1232	8.116	795.4	A	0.9523
1226	8.157	69.88	A	0.9523
1220	8.195	1491	A	0.9523
1218	8.213	153.1	A	0.9523
1214	8.237	0.8366	A	0.9523
1208	8.279	790.1	A	0.9523
1202	8.318	464.9	A	0.9523
1197	8.354	117.7	A	0.9523
1192	8.392	1146	A	0.9523
1181	8.469	96.98	A	0.9523
1179	8.481	246.3	A	0.9523
1178	8.486	29.06	A	0.9523
1175	8.511	8.466	A	0.9523
1171	8.542	38.09	A	0.9523
1162	8.606	4.138	A	0.9523
1146	8.723	10.86	A	0.9523
1124	8.896	3.775	A	0.9523
1115	8.965	230.5	A	0.9523
1108	9.026	12.79	A	0.9523
1103	9.068	5.678	A	0.9523
1101	9.079	271.4	A	0.9523
1096	9.128	20.01	A	0.9523
1091	9.169	137.5	A	0.9523
1086	9.208	0.8655	A	0.9523
1070	9.346	9.742	A	0.9523
1059	9.445	79.9	A	0.9563
1056	9.466	1.494	A	0.9563
1056	9.47	32.04	A	0.9563
1051	9.513	5.535	A	0.9563
1046	9.56	13.72	A	0.9563
1043	9.587	121.6	A	0.9563
1019	9.818	6.685	A	0.9563
1008	9.921	30.52	A	0.9563
999.2	10.01	86.92	A	0.9563
992	10.08	58.27	A	0.9563
988.3	10.12	110.6	A	0.9563
985.9	10.14	53.27	A	0.9563
967.6	10.33	0.0135	A	0.9563
965.5	10.36	0.0899	A	0.9563
964.8	10.36	0.0071	A	0.9563
956.9	10.45	0.0291	A	0.9563
947.9	10.55	1.362	A	0.9563
940	10.64	0.3136	A	0.9563
932.7	10.72	1.294	A	0.9563
928	10.78	2.802	A	0.9563
923.8	10.82	2.528	A	0.9563
922.7	10.84	0.543	A	0.9563
918.9	10.88	29.98	A	0.9563
911.1	10.98	0.1652	A	0.9563
872.7	11.46	1.498	A	0.9563
872	11.47	1.684	A	0.9563
862.4	11.6	53.24	A	0.9563
862.1	11.6	27.76	A	0.9563
853.7	11.71	0.1252	A	0.9563
851.2	11.75	0.9962	A	0.9563
850.6	11.76	1.43	A	0.9563
848.8	11.78	1.927	A	0.9563
846.4	11.81	33.49	A	0.9563
846.1	11.82	19.21	A	0.9563
840.9	11.89	8.548	A	0.9563
839.5	11.91	4.48	A	0.9563
839	11.92	3.667	A	0.9563
829.4	12.06	64.03	A	0.9563
821.8	12.17	24.15	A	0.9563
808.8	12.36	4.748	A	0.9563
806.9	12.39	1.376	A	0.9563
795.4	12.57	7.5	A	0.9563
792.6	12.62	0.7449	A	0.9563
782.6	12.78	3.416	A	0.9563
770	12.99	49.99	A	0.9563
762.6	13.11	1.981	A	0.9563
755.2	13.24	0.8273	A	0.9563
754.5	13.25	4.201	A	0.9563
751.2	13.31	103.5	A	0.9563
749.4	13.34	3.493	A	0.9563
747.9	13.37	6.604	A	0.9563
745.4	13.42	105.6	A	0.9563
736.2	13.58	0.5248	A	0.9563
735.1	13.6	3.998	A	0.9563
732.5	13.65	49.98	A	0.9563
729.6	13.71	1.375	A	0.9563
724.6	13.8	0.1529	A	0.9563
724.1	13.81	2.566	A	0.9563
720.4	13.88	50.32	A	0.9563
708.7	14.11	19.22	A	0.9563
697.2	14.34	0.1005	A	0.9563
693.2	14.43	0.2895	A	0.9563
692.5	14.44	10.81	A	0.9563
689.4	14.51	0.2956	A	0.9563
685.2	14.59	0.553	A	0.9563
677.8	14.75	1.16	A	0.9563
667.6	14.98	6.365	A	0.9563
665.9	15.02	0.6843	A	0.9563
653.1	15.31	1.23	A	0.9563
640.6	15.61	1.713	A	0.9563
638.6	15.66	0.3557	A	0.9563
636.5	15.71	2.851	A	0.9563
633.6	15.78	28.46	A	0.9563
626.5	15.96	12.52	A	0.9563
625.5	15.99	10.35	A	0.9563
622.6	16.06	2.307	A	0.9563
622.5	16.07	38.04	A	0.9563
611.4	16.36	0.2874	A	0.9563
591.2	16.92	0.2979	A	0.9563
581.7	17.19	1.317	A	0.9563
577	17.33	0.087	A	0.9563
572.7	17.46	26.21	A	0.9563
556.4	17.97	0.009	A	0.9563
554.5	18.03	0.3779	A	0.9563
550.7	18.16	0.5752	A	0.9563
548.5	18.23	1.737	A	0.9563
538.2	18.58	0.2419	A	0.9563
527.3	18.96	1.291	A	0.9563
525.5	19.03	1.337	A	0.9563
521.1	19.19	0.4183	A	0.9563
517	19.34	14.65	A	0.9563
500	20	6.57	A	0.9563
482.8	20.71	19.18	A	0.9563
478.9	20.88	3.803	A	0.9563
470.8	21.24	13.41	A	0.9563
463.9	21.56	0.5786	A	0.9563
461.3	21.68	1.278	A	0.9563
445.1	22.47	1.499	A	0.9563
441.3	22.66	2.642	A	0.9563
438	22.83	0.2383	A	0.9563
436.5	22.91	2.001	A	0.9563
428	23.37	6.179	A	0.9563
426.8	23.43	14.3	A	0.9563
409.8	24.4	0.2071	A	0.9563
403.2	24.8	0.4854	A	0.9563
402.7	24.83	0.9397	A	0.9563
400.7	24.96	4.878	A	0.9563
383.7	26.06	0.744	A	0.9563
358.7	27.88	0.364	A	0.9563
349.1	28.65	0.2652	A	0.9563
339.7	29.44	11.87	A	0.9563
322.9	30.97	89.81	A	0.9563
317.6	31.48	3.715	A	0.9563
307.9	32.47	3.498	A	0.9563
298.5	33.51	11.42	A	0.9563
295.7	33.82	0.7864	A	0.9563
289.4	34.56	0.0061	A	0.9563
276	36.23	0.1387	A	0.9563
265.9	37.6	2.885	A	0.9563
262.7	38.07	8.332	A	0.9563
242.2	41.28	0.3498	A	0.9563
234.5	42.64	0.622	A	0.9563
205.5	48.65	0.0818	A	0.9563
200.9	49.78	3.193	A	0.9563
181.7	55.05	0.4708	A	0.9563
173.9	57.51	0.9849	A	0.9563
162.1	61.7	2.482	A	0.9563
147.7	67.71	0.2626	A	0.9563
137.4	72.79	0.3418	A	0.9563
136.6	73.22	1.204	A	0.9563
113	88.48	0.1135	A	0.9563
109.5	91.35	0.1247	A	0.9563
107.3	93.17	0.3501	A	0.9563
97.03	103.1	0.5096	A	0.9563
84.26	118.7	0.0777	A	0.9563
78.3	127.7	0.0601	A	0.9563
68.67	145.6	0.1033	A	0.9563
59.52	168	0.2831	A	0.9563
57.4	174.2	0.0768	A	0.9563
40.5	246.9	0.1587	A	0.9563
38.17	262	0.2779	A	0.9563
33.92	294.8	0.0035	A	0.9563
17.58	568.8	0.0142	A	0.9563
9.555	1047	0.0092	A	0.9563
5.439	1839	0.0271	A	0.9563
3.611	2770	0.0001	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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