NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	12.58	A	0.9595
3137	3.188	18.21	A	0.9595
3127	3.198	17.84	A	0.9595
3118	3.207	52.98	A	0.9595
3117	3.208	86.08	A	0.9595
3114	3.211	38.55	A	0.9595
3113	3.213	46.09	A	0.9595
3110	3.216	10.47	A	0.9595
3108	3.218	2.755	A	0.9595
3101	3.224	16.92	A	0.9595
3099	3.227	4.31	A	0.9595
3098	3.228	1.176	A	0.9595
3097	3.229	21.41	A	0.9595
3095	3.231	25.41	A	0.9595
3094	3.232	5.843	A	0.9595
3093	3.233	1.51	A	0.9595
3091	3.235	4.704	A	0.9595
3086	3.24	1.895	A	0.9595
3084	3.242	1.118	A	0.9595
3075	3.252	43.61	A	0.9595
3075	3.253	37.46	A	0.9595
3074	3.253	60.78	A	0.9595
3064	3.264	5.413	A	0.9595
3063	3.264	36.02	A	0.9595
3063	3.265	11.77	A	0.9595
3059	3.269	2.524	A	0.9595
3059	3.269	1.162	A	0.9595
3059	3.269	0.544	A	0.9595
1591	6.285	1.846	A	0.9523
1590	6.29	0.0343	A	0.9523
1589	6.293	0.0982	A	0.9523
1587	6.299	0.3678	A	0.9523
1584	6.315	3.468	A	0.9523
1580	6.329	7.327	A	0.9523
1577	6.339	4.643	A	0.9523
1576	6.345	17.1	A	0.9523
1574	6.355	3.764	A	0.9523
1569	6.375	0.1578	A	0.9523
1564	6.394	0.0933	A	0.9523
1563	6.397	0.3062	A	0.9523
1560	6.41	4.824	A	0.9523
1559	6.413	0.3201	A	0.9523
1543	6.481	0.0355	A	0.9523
1541	6.489	0.4522	A	0.9523
1534	6.519	6.728	A	0.9523
1532	6.529	28.31	A	0.9523
1515	6.601	6.779	A	0.9523
1507	6.634	2.357	A	0.9523
1492	6.704	5.51	A	0.9523
1485	6.735	0.0823	A	0.9523
1480	6.759	13.33	A	0.9523
1477	6.772	19.69	A	0.9523
1466	6.821	18.76	A	0.9523
1464	6.828	7.803	A	0.9523
1463	6.836	7.301	A	0.9523
1461	6.845	2.88	A	0.9523
1448	6.907	15.85	A	0.9523
1445	6.919	33.52	A	0.9523
1434	6.974	3.759	A	0.9523
1433	6.977	55.49	A	0.9523
1426	7.014	23.7	A	0.9523
1408	7.103	5.601	A	0.9523
1403	7.127	12.01	A	0.9523
1392	7.181	16.61	A	0.9523
1381	7.243	29.82	A	0.9523
1372	7.289	14.57	A	0.9523
1369	7.303	8.36	A	0.9523
1362	7.344	1.289	A	0.9523
1357	7.371	7.506	A	0.9523
1349	7.413	6.017	A	0.9523
1337	7.482	0.2946	A	0.9523
1332	7.508	4.166	A	0.9523
1327	7.537	0.1924	A	0.9523
1326	7.541	4.365	A	0.9523
1325	7.548	2.903	A	0.9523
1323	7.559	1.827	A	0.9523
1318	7.589	0.3181	A	0.9523
1316	7.597	0.7723	A	0.9523
1312	7.622	0.7454	A	0.9523
1307	7.651	0.626	A	0.9523
1300	7.69	1.503	A	0.9523
1293	7.735	4.31	A	0.9523
1291	7.744	1.341	A	0.9523
1290	7.753	0.7421	A	0.9523
1283	7.792	0.3744	A	0.9523
1280	7.811	1.922	A	0.9523
1274	7.849	2.415	A	0.9523
1269	7.882	1.352	A	0.9523
1260	7.934	2.628	A	0.9523
1259	7.941	2.551	A	0.9523
1254	7.977	11.22	A	0.9523
1251	7.992	2.007	A	0.9523
1249	8.006	4.87	A	0.9523
1244	8.036	3.212	A	0.9523
1234	8.107	0.6846	A	0.9523
1229	8.139	6.906	A	0.9523
1211	8.26	1.261	A	0.9523
1203	8.311	0.0125	A	0.9523
1202	8.317	1.052	A	0.9523
1199	8.337	0.6905	A	0.9523
1194	8.377	0.0522	A	0.9523
1184	8.448	1.078	A	0.9523
1181	8.464	1.013	A	0.9523
1180	8.472	5.601	A	0.9523
1168	8.559	0.2686	A	0.9523
1155	8.657	0.0436	A	0.9523
1147	8.721	0.1113	A	0.9523
1124	8.898	0.2029	A	0.9523
1120	8.927	2.462	A	0.9523
1117	8.949	5.147	A	0.9523
1109	9.019	0.239	A	0.9523
1103	9.064	1.277	A	0.9523
1092	9.158	0.1543	A	0.9523
1089	9.181	0.1876	A	0.9523
1088	9.192	0.4326	A	0.9523
1072	9.328	0.0644	A	0.9523
1062	9.413	0.285	A	0.9563
1061	9.428	0.3949	A	0.9563
1052	9.507	7.16	A	0.9563
1048	9.541	5.148	A	0.9563
1045	9.571	1.238	A	0.9563
1019	9.814	0.2513	A	0.9563
1011	9.895	0.4127	A	0.9563
999.4	10.01	0.0369	A	0.9563
997.2	10.03	1.859	A	0.9563
996.1	10.04	1.073	A	0.9563
982.6	10.18	0.0058	A	0.9563
982.5	10.18	0.0005	A	0.9563
981.2	10.19	0.002	A	0.9563
968.7	10.32	0.6304	A	0.9563
967.5	10.34	0.0431	A	0.9563
967.1	10.34	0.6685	A	0.9563
948.9	10.54	0.0615	A	0.9563
948.8	10.54	0.1209	A	0.9563
944.2	10.59	0.4099	A	0.9563
936.7	10.68	0.3445	A	0.9563
934.3	10.7	1.645	A	0.9563
927.3	10.78	0.0028	A	0.9563
893.9	11.19	1.581	A	0.9563
890.2	11.23	0.2978	A	0.9563
887.1	11.27	1.903	A	0.9563
884.7	11.3	0.3028	A	0.9563
880	11.36	1.953	A	0.9563
873.7	11.45	0.582	A	0.9563
868.2	11.52	2.849	A	0.9563
861.7	11.6	23.96	A	0.9563
858.2	11.65	0.251	A	0.9563
857.1	11.67	1.296	A	0.9563
854.2	11.71	1.772	A	0.9563
848.5	11.79	2.742	A	0.9563
827.1	12.09	1.367	A	0.9563
821.9	12.17	0.1464	A	0.9563
819.8	12.2	0.1823	A	0.9563
815.9	12.26	6.957	A	0.9563
804.7	12.43	51.12	A	0.9563
802.5	12.46	3.741	A	0.9563
794.7	12.58	17.59	A	0.9563
794.2	12.59	13.5	A	0.9563
785.1	12.74	9.071	A	0.9563
780.9	12.81	0.4812	A	0.9563
776.7	12.88	0.0934	A	0.9563
766.5	13.05	18.16	A	0.9563
764.8	13.08	3.971	A	0.9563
760.8	13.14	15.34	A	0.9563
757.4	13.2	48	A	0.9563
753.6	13.27	86.76	A	0.9563
753.2	13.28	35.52	A	0.9563
744.9	13.42	55.16	A	0.9563
740.6	13.5	1.335	A	0.9563
739.1	13.53	1.504	A	0.9563
735.2	13.6	1.916	A	0.9563
729.2	13.71	0.0859	A	0.9563
727.4	13.75	0.5083	A	0.9563
712.9	14.03	0.2337	A	0.9563
708	14.12	0.3718	A	0.9563
702.2	14.24	2.654	A	0.9563
698.1	14.33	5.402	A	0.9563
693.7	14.41	1.142	A	0.9563
684.5	14.61	6.107	A	0.9563
666	15.01	0.857	A	0.9563
661.4	15.12	1.445	A	0.9563
658.6	15.18	1.744	A	0.9563
651.2	15.36	0.0268	A	0.9563
646.1	15.48	0.4209	A	0.9563
637.6	15.68	7.974	A	0.9563
633.9	15.77	2.67	A	0.9563
625.9	15.98	0.2022	A	0.9563
625.3	15.99	1.877	A	0.9563
623.3	16.04	4.433	A	0.9563
617.8	16.19	0.5908	A	0.9563
602.8	16.59	2.002	A	0.9563
599	16.69	0.2932	A	0.9563
596.2	16.77	0.0959	A	0.9563
583.9	17.12	1.121	A	0.9563
575.4	17.38	2.566	A	0.9563
573.7	17.43	6.84	A	0.9563
568.5	17.59	2.831	A	0.9563
553.3	18.07	0.1454	A	0.9563
551.4	18.14	0.2186	A	0.9563
544.9	18.35	3.162	A	0.9563
538.1	18.58	0.0458	A	0.9563
526.3	19	0.1634	A	0.9563
521.9	19.16	18.42	A	0.9563
506.3	19.75	0.4938	A	0.9563
497.5	20.1	0.156	A	0.9563
496.5	20.14	0.0502	A	0.9563
491	20.37	5.322	A	0.9563
484.2	20.65	0.609	A	0.9563
478.6	20.89	0.0204	A	0.9563
466.7	21.43	2.383	A	0.9563
464.1	21.55	0.125	A	0.9563
459.6	21.76	0.0657	A	0.9563
453.1	22.07	0.1533	A	0.9563
445.5	22.45	0.0189	A	0.9563
444.4	22.5	4.605	A	0.9563
432.1	23.14	0.4601	A	0.9563
426.1	23.47	1.544	A	0.9563
411.6	24.29	0.2159	A	0.9563
404.4	24.73	0.155	A	0.9563
399.4	25.04	0.0657	A	0.9563
391	25.57	0.2037	A	0.9563
374.1	26.73	0.7978	A	0.9563
349.3	28.63	0.3149	A	0.9563
339.1	29.49	0.3566	A	0.9563
326.5	30.63	0.6339	A	0.9563
321.4	31.11	0.104	A	0.9563
317.4	31.5	0.1086	A	0.9563
300.9	33.23	0.1196	A	0.9563
298.5	33.5	0.0501	A	0.9563
296.7	33.71	0.0443	A	0.9563
294.5	33.96	0.0182	A	0.9563
291.5	34.3	0.1835	A	0.9563
272.6	36.68	0.2744	A	0.9563
270.2	37.01	0.3659	A	0.9563
249.1	40.14	1.243	A	0.9563
230	43.47	0.252	A	0.9563
204.6	48.89	0.2606	A	0.9563
192.4	51.98	0.066	A	0.9563
180.2	55.51	0.2974	A	0.9563
169.9	58.85	0.055	A	0.9563
147.1	67.98	0.2299	A	0.9563
142.3	70.25	0.1473	A	0.9563
138	72.44	0.0858	A	0.9563
132	75.74	0.0587	A	0.9563
120.3	83.15	0.4628	A	0.9563
114.4	87.41	1.275	A	0.9563
107.9	92.66	0.8647	A	0.9563
87.38	114.4	0.4169	A	0.9563
77.51	129	0.0011	A	0.9563
70.27	142.3	0.0036	A	0.9563
67.09	149	0.0314	A	0.9563
48.45	206.4	0.1456	A	0.9563
43.88	227.9	0.3717	A	0.9563
33.35	299.8	0.056	A	0.9563
28.07	356.2	0.031	A	0.9563
14.35	696.9	0.0016	A	0.9563
9.653	1036	0.0064	A	0.9563
5.145	1944	0.003	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