NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.187	1.987	A	0.9597
3136	3.189	26.91	A	0.9597
3116	3.21	46.53	A	0.9597
3115	3.211	54.29	A	0.9597
3112	3.214	14.6	A	0.9597
3110	3.216	31.17	A	0.9597
3109	3.217	56.07	A	0.9597
3108	3.217	1.109	A	0.9597
3105	3.221	6.156	A	0.9597
3098	3.228	16.42	A	0.9597
3097	3.229	5.105	A	0.9597
3094	3.232	0.6371	A	0.9597
3093	3.233	16.75	A	0.9597
3092	3.235	9.774	A	0.9597
3090	3.236	3.761	A	0.9597
3088	3.238	2.078	A	0.9597
3087	3.239	3.048	A	0.9597
3087	3.24	1.972	A	0.9597
3081	3.246	10.77	A	0.9597
3081	3.246	12.85	A	0.9597
3074	3.253	36.6	A	0.9597
3073	3.254	54.16	A	0.9597
3072	3.255	34.55	A	0.9597
3063	3.265	17.51	A	0.9597
3063	3.265	28.23	A	0.9597
3059	3.269	0.7673	A	0.9597
3059	3.269	1.11	A	0.9597
3058	3.27	0.5389	A	0.9597
1618	6.179	0.2071	A	0.9691
1615	6.191	0.7078	A	0.9691
1612	6.203	0.929	A	0.9691
1610	6.21	0.0196	A	0.9691
1608	6.22	4.269	A	0.9691
1607	6.223	0.2972	A	0.9691
1602	6.24	12.76	A	0.9691
1601	6.247	3.014	A	0.9691
1599	6.253	3.124	A	0.9691
1594	6.274	15.1	A	0.9691
1592	6.282	0.1846	A	0.9691
1585	6.31	1.078	A	0.9691
1583	6.318	0.1076	A	0.9691
1577	6.339	0.1399	A	0.9691
1572	6.362	0.0464	A	0.9691
1566	6.386	7.792	A	0.9691
1554	6.434	1.314	A	0.9691
1548	6.459	0.2767	A	0.9691
1541	6.49	5.478	A	0.9691
1528	6.545	8.409	A	0.9691
1502	6.656	28.66	A	0.9691
1501	6.661	10.11	A	0.9691
1496	6.686	11.04	A	0.9691
1491	6.706	3.309	A	0.9691
1489	6.717	2.247	A	0.9691
1483	6.745	1.26	A	0.9691
1474	6.786	5.486	A	0.9691
1463	6.833	0.817	A	0.9691
1457	6.862	2.931	A	0.9691
1453	6.884	4.364	A	0.9691
1451	6.893	20.29	A	0.9691
1439	6.95	0.8695	A	0.9691
1437	6.959	30.75	A	0.9691
1427	7.009	138.1	A	0.9691
1417	7.057	2.122	A	0.9691
1405	7.12	52.2	A	0.9691
1396	7.162	1.697	A	0.9691
1390	7.194	0.1092	A	0.9691
1374	7.277	1.319	A	0.9691
1361	7.345	5.723	A	0.9691
1359	7.357	0.2488	A	0.9691
1351	7.403	0.496	A	0.9691
1349	7.413	0.0819	A	0.9691
1348	7.42	2.387	A	0.9691
1343	7.444	1.527	A	0.9691
1339	7.47	1.607	A	0.9691
1333	7.503	0.946	A	0.9691
1332	7.509	0.2898	A	0.9691
1328	7.528	1.178	A	0.9691
1322	7.563	0.0774	A	0.9691
1320	7.576	1.426	A	0.9691
1316	7.599	3.159	A	0.9691
1309	7.638	2.928	A	0.9691
1305	7.663	3.122	A	0.9691
1305	7.664	3.301	A	0.9691
1298	7.705	2.489	A	0.9691
1291	7.744	9.804	A	0.9691
1285	7.784	0.0068	A	0.9691
1272	7.859	2.857	A	0.9691
1269	7.879	10.69	A	0.9691
1266	7.898	2.422	A	0.9691
1255	7.966	1.325	A	0.9691
1254	7.973	0.126	A	0.9691
1253	7.981	2.175	A	0.9691
1247	8.021	1.94	A	0.9691
1246	8.023	1.444	A	0.9691
1239	8.071	0.6588	A	0.9691
1232	8.116	0.3307	A	0.9691
1224	8.17	3.299	A	0.9691
1219	8.203	0.6154	A	0.9691
1213	8.242	2.336	A	0.9691
1199	8.343	1.334	A	0.9691
1193	8.382	0.4849	A	0.9691
1179	8.483	1.681	A	0.9691
1175	8.508	1.828	A	0.9691
1171	8.539	2.586	A	0.9691
1166	8.575	0.4269	A	0.9691
1154	8.668	0.1869	A	0.9691
1152	8.679	0.0086	A	0.9691
1136	8.803	1.051	A	0.9691
1130	8.847	0.3071	A	0.9691
1119	8.939	7.065	A	0.9691
1110	9.009	0.7147	A	0.9691
1108	9.026	2.617	A	0.9691
1106	9.042	1.947	A	0.9691
1098	9.111	0.2065	A	0.9691
1082	9.241	0.6107	A	0.9794
1075	9.3	2.268	A	0.9794
1071	9.34	3.847	A	0.9794
1069	9.358	1.812	A	0.9794
1066	9.383	0.0608	A	0.9794
1063	9.405	4.124	A	0.9794
1042	9.597	2.564	A	0.9794
1031	9.695	1.624	A	0.9794
1007	9.931	0.715	A	0.9794
1005	9.95	0.6484	A	0.9794
998.7	10.01	1.074	A	0.9794
990.4	10.1	2.904	A	0.9794
958.9	10.43	0.0003	A	0.9794
957.7	10.44	0.0058	A	0.9794
953	10.49	0.0006	A	0.9794
941	10.63	0.2818	A	0.9794
939.7	10.64	0.2049	A	0.9794
939.3	10.65	0.4127	A	0.9794
923.1	10.83	0.0004	A	0.9794
920.3	10.87	1.169	A	0.9794
917.6	10.9	0.4671	A	0.9794
910	10.99	0.2964	A	0.9794
906.6	11.03	0.0116	A	0.9794
900.9	11.1	3.405	A	0.9794
898.2	11.13	0.2379	A	0.9794
894.8	11.18	0.0612	A	0.9794
887.5	11.27	0.0014	A	0.9794
864.8	11.56	0.2383	A	0.9794
862.7	11.59	0.4193	A	0.9794
861.4	11.61	4.064	A	0.9794
851.9	11.74	0.0077	A	0.9794
849.9	11.77	1.541	A	0.9794
845	11.83	0.0165	A	0.9794
830.2	12.05	1.468	A	0.9794
827.8	12.08	0.8454	A	0.9794
811.3	12.33	9.507	A	0.9794
806	12.41	25.54	A	0.9794
803.9	12.44	31.03	A	0.9794
800.5	12.49	3.651	A	0.9794
798.9	12.52	9.629	A	0.9794
795.8	12.57	5.587	A	0.9794
794.6	12.59	2.374	A	0.9794
792.1	12.62	57.93	A	0.9794
786.2	12.72	17.64	A	0.9794
779.7	12.82	0.0586	A	0.9794
767.6	13.03	0.7785	A	0.9794
765.3	13.07	1.037	A	0.9794
759.1	13.17	1.415	A	0.9794
757.6	13.2	32.62	A	0.9794
753.9	13.26	76.05	A	0.9794
747.4	13.38	30.73	A	0.9794
744.3	13.44	0.0086	A	0.9794
743.4	13.45	0.0199	A	0.9794
734.1	13.62	3.412	A	0.9794
731.1	13.68	0.0615	A	0.9794
724	13.81	1.05	A	0.9794
720.7	13.88	0.0041	A	0.9794
712	14.04	10.27	A	0.9794
711.2	14.06	2.997	A	0.9794
709.2	14.1	0.0956	A	0.9794
706.4	14.16	4.525	A	0.9794
699.6	14.29	1.25	A	0.9794
696.1	14.36	0.2193	A	0.9794
679.4	14.72	0.6402	A	0.9794
677.9	14.75	0.0496	A	0.9794
675.7	14.8	1.359	A	0.9794
661.1	15.13	0.0128	A	0.9794
656	15.24	0.3109	A	0.9794
651.5	15.35	0.0164	A	0.9794
645.8	15.49	0.2568	A	0.9794
633.2	15.79	1.391	A	0.9794
626.5	15.96	3.427	A	0.9794
622.5	16.06	0.351	A	0.9794
621.4	16.09	6.061	A	0.9794
618.7	16.16	4.625	A	0.9794
614.8	16.27	0.0962	A	0.9794
611.7	16.35	1.12	A	0.9794
610.7	16.37	0.0304	A	0.9794
606.7	16.48	0.2647	A	0.9794
577.8	17.31	0.1133	A	0.9794
572.7	17.46	7.332	A	0.9794
568.3	17.6	1.672	A	0.9794
554.9	18.02	0.1057	A	0.9794
552.7	18.09	0.6766	A	0.9794
545.9	18.32	19.29	A	0.9794
541.7	18.46	1.247	A	0.9794
540.6	18.5	0.8241	A	0.9794
530.1	18.86	0.294	A	0.9794
529.8	18.88	6.03	A	0.9794
521.1	19.19	0.0986	A	0.9794
498.8	20.05	0.5929	A	0.9794
492.9	20.29	0.0915	A	0.9794
487	20.54	0.916	A	0.9794
482.6	20.72	0.5753	A	0.9794
477.4	20.95	0.083	A	0.9794
459	21.78	0.037	A	0.9794
452.6	22.09	0.0525	A	0.9794
447.3	22.36	1.17	A	0.9794
445	22.47	1.948	A	0.9794
441.5	22.65	2.209	A	0.9794
434	23.04	0.7668	A	0.9794
430.5	23.23	2.59	A	0.9794
427.5	23.39	0.3908	A	0.9794
413.1	24.21	0.6382	A	0.9794
407.8	24.52	0.1507	A	0.9794
405.7	24.65	1.186	A	0.9794
388.8	25.72	0.6994	A	0.9794
386.6	25.87	0.2105	A	0.9794
364.7	27.42	0.9503	A	0.9794
362.2	27.61	0.197	A	0.9794
339.8	29.43	0.005	A	0.9794
339.1	29.49	0.1064	A	0.9794
328	30.49	0.0205	A	0.9794
313.8	31.87	0.0366	A	0.9794
302.5	33.05	0.4764	A	0.9794
301	33.22	0.0535	A	0.9794
289.5	34.55	0.0576	A	0.9794
281.1	35.58	0.3252	A	0.9794
272.7	36.67	0.0184	A	0.9794
265.1	37.72	0.0246	A	0.9794
252.4	39.62	0.1552	A	0.9794
229.7	43.53	0.1265	A	0.9794
227.5	43.95	0.202	A	0.9794
200.7	49.81	0.0475	A	0.9794
199.7	50.08	0.6591	A	0.9794
158.9	62.94	0.0114	A	0.9794
140	71.45	0.0537	A	0.9794
136.4	73.33	0.0116	A	0.9794
128.8	77.65	0.0032	A	0.9794
125.1	79.95	1.792	A	0.9794
116.8	85.63	0.1718	A	0.9794
115.8	86.35	0.998	A	0.9794
112.3	89.07	0.0986	A	0.9794
72.93	137.1	0.5934	A	0.9794
70.35	142.1	0.0138	A	0.9794
69.13	144.7	0.234	A	0.9794
53.34	187.5	0.0546	A	0.9794
42.88	233.2	0.0004	A	0.9794
39.22	254.9	0.0065	A	0.9794
29.69	336.8	0.0012	A	0.9794
19.9	502.4	0.0562	A	0.9794
13.98	715.5	0.0011	A	0.9794
8.501	1176	0.001	A	0.9794
3.928	2546	0.002	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