NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.176	16.39	A	0.9595
3140	3.184	2.571	A	0.9595
3138	3.187	33.44	A	0.9595
3118	3.207	43.38	A	0.9595
3117	3.209	88.88	A	0.9595
3112	3.214	61.22	A	0.9595
3110	3.215	13.51	A	0.9595
3107	3.218	3.498	A	0.9595
3105	3.221	5.04	A	0.9595
3100	3.226	10.12	A	0.9595
3100	3.226	10.46	A	0.9595
3097	3.229	40.81	A	0.9595
3097	3.229	34.75	A	0.9595
3095	3.231	2.811	A	0.9595
3094	3.232	9.382	A	0.9595
3091	3.235	3.71	A	0.9595
3089	3.237	0.1324	A	0.9595
3085	3.242	0.6907	A	0.9595
3082	3.245	11.33	A	0.9595
3075	3.252	40.95	A	0.9595
3075	3.252	35.78	A	0.9595
3074	3.253	58.21	A	0.9595
3073	3.254	38.62	A	0.9595
3064	3.264	17.05	A	0.9595
3059	3.269	0.5371	A	0.9595
3059	3.269	2.48	A	0.9595
3059	3.269	1.376	A	0.9595
3058	3.27	0.5932	A	0.9595
1594	6.275	0.9636	A	0.9523
1590	6.289	0.0113	A	0.9523
1589	6.292	0.4514	A	0.9523
1586	6.304	0.6439	A	0.9523
1585	6.308	0.148	A	0.9523
1584	6.312	3.848	A	0.9523
1581	6.324	7.854	A	0.9523
1576	6.344	6.759	A	0.9523
1574	6.352	3.139	A	0.9523
1566	6.385	11.36	A	0.9523
1563	6.398	1.299	A	0.9523
1560	6.411	0.9431	A	0.9523
1556	6.427	0.4811	A	0.9523
1554	6.434	0.9461	A	0.9523
1547	6.462	0.9788	A	0.9523
1540	6.493	0.8742	A	0.9523
1534	6.52	0.649	A	0.9523
1524	6.561	0.1836	A	0.9523
1516	6.598	5.77	A	0.9523
1508	6.631	11.69	A	0.9523
1494	6.695	11	A	0.9523
1486	6.729	17.68	A	0.9523
1484	6.74	13.85	A	0.9523
1481	6.754	9.545	A	0.9523
1468	6.814	31.87	A	0.9523
1462	6.839	8.687	A	0.9523
1461	6.844	11.74	A	0.9523
1453	6.884	10.06	A	0.9523
1445	6.922	11.11	A	0.9523
1442	6.933	6.849	A	0.9523
1438	6.955	1.695	A	0.9523
1432	6.984	75.41	A	0.9523
1429	6.999	24.35	A	0.9523
1416	7.06	1.74	A	0.9523
1409	7.099	16.87	A	0.9523
1394	7.171	19.89	A	0.9523
1381	7.242	7.969	A	0.9523
1375	7.273	34.55	A	0.9523
1366	7.323	0.0378	A	0.9523
1364	7.331	1.95	A	0.9523
1355	7.381	1.302	A	0.9523
1349	7.411	9.364	A	0.9523
1336	7.483	0.7173	A	0.9523
1332	7.506	0.5625	A	0.9523
1331	7.514	0.6283	A	0.9523
1328	7.533	1.039	A	0.9523
1326	7.539	2.572	A	0.9523
1322	7.562	0.9009	A	0.9523
1318	7.585	4.924	A	0.9523
1314	7.612	0.9833	A	0.9523
1313	7.614	4.847	A	0.9523
1310	7.631	0.4809	A	0.9523
1308	7.644	1.751	A	0.9523
1302	7.68	0.6248	A	0.9523
1294	7.727	1.417	A	0.9523
1293	7.731	6.405	A	0.9523
1288	7.763	0.885	A	0.9523
1278	7.826	2.041	A	0.9523
1273	7.852	3.163	A	0.9523
1266	7.9	3.888	A	0.9523
1264	7.914	1.829	A	0.9523
1255	7.966	0.9823	A	0.9523
1255	7.97	2.205	A	0.9523
1250	7.998	3.561	A	0.9523
1244	8.041	1.369	A	0.9523
1239	8.068	2.835	A	0.9523
1237	8.083	0.0432	A	0.9523
1224	8.168	2.017	A	0.9523
1212	8.251	0.0258	A	0.9523
1206	8.289	1.754	A	0.9523
1201	8.328	0.162	A	0.9523
1196	8.362	1.602	A	0.9523
1189	8.408	1.363	A	0.9523
1186	8.433	2.996	A	0.9523
1184	8.447	2.217	A	0.9523
1178	8.486	0.7599	A	0.9523
1177	8.493	1.803	A	0.9523
1160	8.62	1.003	A	0.9523
1140	8.773	0.1043	A	0.9523
1130	8.851	0.1873	A	0.9523
1123	8.907	1.71	A	0.9523
1120	8.928	1.181	A	0.9523
1109	9.015	2.914	A	0.9523
1102	9.076	0.0605	A	0.9523
1100	9.087	0.5201	A	0.9523
1085	9.215	1.74	A	0.9523
1073	9.316	0.0174	A	0.9523
1062	9.419	1.918	A	0.9563
1060	9.43	1.901	A	0.9563
1055	9.478	1.499	A	0.9563
1051	9.515	6.028	A	0.9563
1047	9.554	4.734	A	0.9563
1038	9.632	0.3073	A	0.9563
1027	9.737	1.511	A	0.9563
1010	9.904	0.7724	A	0.9563
1002	9.98	1.015	A	0.9563
998.2	10.02	0.0708	A	0.9563
996	10.04	3.112	A	0.9563
983	10.17	0	A	0.9563
982.5	10.18	0.0001	A	0.9563
981.4	10.19	0.0032	A	0.9563
978.9	10.22	0.0003	A	0.9563
966.4	10.35	0.5884	A	0.9563
951.7	10.51	0.1388	A	0.9563
947.1	10.56	0.0733	A	0.9563
942.1	10.61	0.4851	A	0.9563
939.8	10.64	1.304	A	0.9563
937.8	10.66	1.509	A	0.9563
932.9	10.72	0.9441	A	0.9563
930.4	10.75	0.0103	A	0.9563
926.3	10.8	0.0643	A	0.9563
895.8	11.16	0.6185	A	0.9563
891.6	11.22	0.8575	A	0.9563
887.1	11.27	0.0186	A	0.9563
866.8	11.54	0.1076	A	0.9563
863.4	11.58	4.036	A	0.9563
859.9	11.63	0.2756	A	0.9563
857.5	11.66	3.495	A	0.9563
857.3	11.67	6.519	A	0.9563
855.1	11.7	0.5333	A	0.9563
850.8	11.75	8.022	A	0.9563
849.3	11.77	0.6728	A	0.9563
843	11.86	18	A	0.9563
819.5	12.2	0.5429	A	0.9563
815.2	12.27	3.814	A	0.9563
814.2	12.28	3.433	A	0.9563
813.5	12.29	4.018	A	0.9563
805.4	12.42	74.77	A	0.9563
789.9	12.66	0.4001	A	0.9563
788.2	12.69	9.96	A	0.9563
783.1	12.77	0.4908	A	0.9563
773.5	12.93	12.51	A	0.9563
768.7	13.01	0.12	A	0.9563
765.1	13.07	1.234	A	0.9563
764.4	13.08	0.1881	A	0.9563
758.6	13.18	89.2	A	0.9563
757.5	13.2	8.004	A	0.9563
754.9	13.25	77.86	A	0.9563
751.1	13.31	0.8931	A	0.9563
744.5	13.43	35.76	A	0.9563
743.8	13.44	18.71	A	0.9563
731.1	13.68	0.4066	A	0.9563
725.6	13.78	0.1939	A	0.9563
725.3	13.79	0.8336	A	0.9563
717	13.95	8.514	A	0.9563
711.7	14.05	14.78	A	0.9563
710.2	14.08	2.678	A	0.9563
704.1	14.2	2.373	A	0.9563
701.5	14.26	2.364	A	0.9563
688.8	14.52	1.316	A	0.9563
684.9	14.6	0.3584	A	0.9563
672	14.88	3.058	A	0.9563
662.6	15.09	0.8822	A	0.9563
659.3	15.17	0.0153	A	0.9563
658.1	15.2	1.163	A	0.9563
647.6	15.44	0.0016	A	0.9563
638.1	15.67	1.236	A	0.9563
631.9	15.82	3.363	A	0.9563
628.6	15.91	0.7972	A	0.9563
626.4	15.96	0.3287	A	0.9563
626.3	15.97	5.25	A	0.9563
617	16.21	0.7786	A	0.9563
616.5	16.22	1.071	A	0.9563
604.7	16.54	0.7556	A	0.9563
589.3	16.97	0.0458	A	0.9563
587.7	17.02	1.131	A	0.9563
579.2	17.27	9.659	A	0.9563
565.8	17.67	6.371	A	0.9563
561.3	17.81	0.087	A	0.9563
554.8	18.02	0.0074	A	0.9563
553.7	18.06	13.62	A	0.9563
546	18.32	1.76	A	0.9563
539.2	18.54	1.098	A	0.9563
527.4	18.96	0.0742	A	0.9563
524.5	19.07	0.4232	A	0.9563
508.5	19.67	0.0686	A	0.9563
507.7	19.7	0.0488	A	0.9563
494.7	20.21	3.669	A	0.9563
488.9	20.46	1.598	A	0.9563
487.5	20.51	0.0684	A	0.9563
470.3	21.26	0.0636	A	0.9563
470.2	21.27	0.1677	A	0.9563
459.7	21.75	0.0456	A	0.9563
450.6	22.19	0.2785	A	0.9563
447.8	22.33	0.8129	A	0.9563
442.1	22.62	2.179	A	0.9563
434.4	23.02	0.6495	A	0.9563
431.1	23.2	5.897	A	0.9563
422.6	23.66	0.4784	A	0.9563
415.9	24.05	0.911	A	0.9563
410.1	24.38	0.0032	A	0.9563
404.5	24.72	1.059	A	0.9563
391.8	25.52	0.8933	A	0.9563
372.1	26.87	0.329	A	0.9563
364.4	27.44	0.0338	A	0.9563
343.3	29.13	0.103	A	0.9563
324.8	30.79	0.0187	A	0.9563
323.2	30.95	1.452	A	0.9563
318.4	31.41	0.0133	A	0.9563
307.4	32.53	0.0067	A	0.9563
299.4	33.4	0.0056	A	0.9563
293	34.13	0.518	A	0.9563
291.7	34.28	0.1309	A	0.9563
273.4	36.58	0.1094	A	0.9563
271.2	36.87	0.0046	A	0.9563
252.6	39.59	0.3327	A	0.9563
242	41.32	0.1111	A	0.9563
226	44.24	1.599	A	0.9563
222.6	44.92	0.2032	A	0.9563
191.9	52.11	0.1039	A	0.9563
183.6	54.48	0.1909	A	0.9563
159.7	62.61	0.0096	A	0.9563
144.1	69.39	0.0025	A	0.9563
137.4	72.75	0.0223	A	0.9563
136.9	73.06	0.0252	A	0.9563
128.2	78	0.1276	A	0.9563
125.9	79.44	0.0397	A	0.9563
115.9	86.28	0.8784	A	0.9563
82.78	120.8	0.564	A	0.9563
77.19	129.6	0.0206	A	0.9563
74.09	135	0.5015	A	0.9563
70.92	141	0.4456	A	0.9563
56.16	178.1	0.0749	A	0.9563
53.89	185.6	0.413	A	0.9563
45.36	220.5	0.0035	A	0.9563
32.45	308.1	0.0135	A	0.9563
28.63	349.3	0.0588	A	0.9563
17.01	588	0.017	A	0.9563
8.96	1116	0.0045	A	0.9563
2.931	3411	0.0013	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