NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.179	9.69	A	0.9597
3137	3.188	0.7768	A	0.9597
3135	3.19	26.62	A	0.9597
3115	3.21	52.01	A	0.9597
3112	3.213	51.44	A	0.9597
3110	3.215	27.81	A	0.9597
3109	3.217	49.86	A	0.9597
3109	3.217	2.661	A	0.9597
3102	3.223	5.411	A	0.9597
3098	3.228	10.15	A	0.9597
3095	3.231	13.92	A	0.9597
3094	3.232	13.34	A	0.9597
3093	3.233	26.41	A	0.9597
3092	3.234	0.2932	A	0.9597
3091	3.235	4.84	A	0.9597
3089	3.237	2.518	A	0.9597
3088	3.238	2.499	A	0.9597
3084	3.242	6.907	A	0.9597
3084	3.243	6.087	A	0.9597
3074	3.253	36.47	A	0.9597
3073	3.254	34.54	A	0.9597
3072	3.255	33.63	A	0.9597
3064	3.264	40.99	A	0.9597
3063	3.265	23.11	A	0.9597
3063	3.265	5.823	A	0.9597
3059	3.269	0.821	A	0.9597
3059	3.269	0.5949	A	0.9597
3058	3.27	0.5602	A	0.9597
1618	6.179	0.2383	A	0.9691
1615	6.192	0.8489	A	0.9691
1612	6.203	0.6875	A	0.9691
1610	6.212	0.9703	A	0.9691
1606	6.227	1.742	A	0.9691
1605	6.232	11.1	A	0.9691
1602	6.242	24.37	A	0.9691
1599	6.252	1.96	A	0.9691
1598	6.257	5.864	A	0.9691
1594	6.272	13.15	A	0.9691
1593	6.277	0.6898	A	0.9691
1587	6.3	1.585	A	0.9691
1583	6.317	0.1943	A	0.9691
1581	6.326	0.439	A	0.9691
1578	6.338	0.7422	A	0.9691
1571	6.364	1.144	A	0.9691
1559	6.415	4.282	A	0.9691
1542	6.486	4.54	A	0.9691
1532	6.527	1.183	A	0.9691
1527	6.549	10.97	A	0.9691
1504	6.649	18.37	A	0.9691
1502	6.66	10.26	A	0.9691
1495	6.688	9.227	A	0.9691
1490	6.713	6.404	A	0.9691
1488	6.718	3.513	A	0.9691
1483	6.744	9.761	A	0.9691
1470	6.803	10.21	A	0.9691
1464	6.828	6.085	A	0.9691
1458	6.857	4.125	A	0.9691
1452	6.885	8.422	A	0.9691
1450	6.898	11.26	A	0.9691
1441	6.942	1.919	A	0.9691
1436	6.962	63.74	A	0.9691
1425	7.016	32.89	A	0.9691
1418	7.051	7.678	A	0.9691
1407	7.107	40.34	A	0.9691
1394	7.172	0.9552	A	0.9691
1388	7.205	3.239	A	0.9691
1375	7.273	35.96	A	0.9691
1367	7.315	4.754	A	0.9691
1361	7.348	0.3539	A	0.9691
1352	7.395	0.4219	A	0.9691
1346	7.427	7.508	A	0.9691
1344	7.438	3.758	A	0.9691
1340	7.463	4.615	A	0.9691
1338	7.472	0.2537	A	0.9691
1337	7.478	0.5729	A	0.9691
1330	7.519	0.9446	A	0.9691
1327	7.533	1.195	A	0.9691
1321	7.569	2.637	A	0.9691
1320	7.574	0.3284	A	0.9691
1316	7.599	3.065	A	0.9691
1315	7.604	4.624	A	0.9691
1309	7.637	4.893	A	0.9691
1305	7.662	5.83	A	0.9691
1298	7.701	6.283	A	0.9691
1294	7.725	0.3499	A	0.9691
1281	7.807	0.0084	A	0.9691
1280	7.814	0.3442	A	0.9691
1270	7.873	1.798	A	0.9691
1263	7.916	0.2988	A	0.9691
1260	7.939	1.936	A	0.9691
1259	7.943	6.08	A	0.9691
1251	7.994	2.857	A	0.9691
1240	8.064	0.0129	A	0.9691
1236	8.093	0.0041	A	0.9691
1234	8.102	2.34	A	0.9691
1231	8.123	2.642	A	0.9691
1213	8.242	0.9141	A	0.9691
1212	8.249	1.044	A	0.9691
1211	8.26	0.4747	A	0.9691
1197	8.355	1.31	A	0.9691
1190	8.404	0.599	A	0.9691
1176	8.5	2.398	A	0.9691
1175	8.51	2.331	A	0.9691
1168	8.562	0.792	A	0.9691
1165	8.58	0.0095	A	0.9691
1158	8.637	2.228	A	0.9691
1136	8.801	0.0316	A	0.9691
1131	8.845	1.083	A	0.9691
1129	8.854	0.2101	A	0.9691
1119	8.934	5.802	A	0.9691
1113	8.985	1.146	A	0.9691
1107	9.032	0.5509	A	0.9691
1105	9.046	1.979	A	0.9691
1097	9.114	0.4335	A	0.9691
1086	9.209	2.139	A	0.9691
1083	9.233	1.474	A	0.9794
1074	9.313	2.325	A	0.9794
1070	9.345	3.144	A	0.9794
1065	9.388	4.888	A	0.9794
1058	9.455	1.3	A	0.9794
1049	9.531	0.2508	A	0.9794
1031	9.701	0.0521	A	0.9794
1008	9.921	1.826	A	0.9794
1006	9.941	2.598	A	0.9794
998.8	10.01	0.5726	A	0.9794
990.7	10.09	1.088	A	0.9794
958.8	10.43	0.0004	A	0.9794
956.3	10.46	0.0088	A	0.9794
952.9	10.49	0.0016	A	0.9794
944.4	10.59	0.2042	A	0.9794
939.7	10.64	0.4356	A	0.9794
938.2	10.66	0.2602	A	0.9794
934.7	10.7	0.0083	A	0.9794
919.9	10.87	1.344	A	0.9794
913.8	10.94	0.852	A	0.9794
908.1	11.01	0.051	A	0.9794
905.8	11.04	0.023	A	0.9794
901.5	11.09	0.0149	A	0.9794
898.9	11.12	0.897	A	0.9794
885.4	11.29	2.097	A	0.9794
873.7	11.45	0.1348	A	0.9794
871.5	11.48	4.052	A	0.9794
865.8	11.55	0.1199	A	0.9794
855.4	11.69	0.6362	A	0.9794
852	11.74	0.07	A	0.9794
850	11.76	1.802	A	0.9794
845.8	11.82	0.4985	A	0.9794
843.1	11.86	1.703	A	0.9794
829.4	12.06	2.268	A	0.9794
815.6	12.26	13.39	A	0.9794
813.3	12.3	0.9256	A	0.9794
804.2	12.43	44.13	A	0.9794
801.8	12.47	0.0729	A	0.9794
796.2	12.56	14.75	A	0.9794
791.5	12.63	6.778	A	0.9794
790.4	12.65	0.7417	A	0.9794
787.8	12.69	0.6081	A	0.9794
783.7	12.76	53.98	A	0.9794
779	12.84	27.62	A	0.9794
767.7	13.03	0.15	A	0.9794
765.5	13.06	1.847	A	0.9794
759.1	13.17	0.5762	A	0.9794
753.8	13.27	68.05	A	0.9794
753.5	13.27	43.37	A	0.9794
744.6	13.43	2.364	A	0.9794
739.9	13.51	21.13	A	0.9794
739	13.53	1.247	A	0.9794
733	13.64	0.0459	A	0.9794
728.1	13.73	0.3742	A	0.9794
726.4	13.77	0.7809	A	0.9794
721.8	13.85	0.0399	A	0.9794
718	13.93	2.177	A	0.9794
717.7	13.93	2.026	A	0.9794
710.4	14.08	10.71	A	0.9794
705.8	14.17	1.236	A	0.9794
702.5	14.24	3.18	A	0.9794
692.8	14.43	0.5087	A	0.9794
692.2	14.45	0.6127	A	0.9794
677	14.77	0.3268	A	0.9794
674.2	14.83	0.003	A	0.9794
667.9	14.97	0.1845	A	0.9794
654.3	15.28	1.425	A	0.9794
649.3	15.4	0.7691	A	0.9794
644.7	15.51	2.972	A	0.9794
630.7	15.85	2.308	A	0.9794
626.9	15.95	1.558	A	0.9794
625.7	15.98	0.1195	A	0.9794
620.4	16.12	3.955	A	0.9794
618.1	16.18	0.7667	A	0.9794
618	16.18	1.271	A	0.9794
609.4	16.41	2.651	A	0.9794
607.4	16.46	0.3422	A	0.9794
595.2	16.8	0.502	A	0.9794
587.5	17.02	0.357	A	0.9794
573.3	17.44	9.43	A	0.9794
558.4	17.91	0.0138	A	0.9794
554	18.05	0.4739	A	0.9794
551.8	18.12	1.449	A	0.9794
545.3	18.34	0.8555	A	0.9794
541.6	18.46	0.0076	A	0.9794
536.9	18.62	12.71	A	0.9794
534.3	18.71	1.908	A	0.9794
526.2	19.01	0.1086	A	0.9794
524.8	19.06	0.072	A	0.9794
518.1	19.3	4.597	A	0.9794
493.4	20.27	5.558	A	0.9794
489.4	20.43	0.5761	A	0.9794
487.6	20.51	1.301	A	0.9794
483.3	20.69	0.0678	A	0.9794
460.8	21.7	0.0226	A	0.9794
459.1	21.78	0.0238	A	0.9794
449.3	22.25	0.1061	A	0.9794
441.3	22.66	1.103	A	0.9794
439.6	22.75	2.402	A	0.9794
435.1	22.98	0.1206	A	0.9794
431.7	23.16	0.0571	A	0.9794
420.4	23.79	0.0398	A	0.9794
417.1	23.98	0.7682	A	0.9794
407.3	24.55	0.0215	A	0.9794
402.6	24.84	2.688	A	0.9794
396.1	25.25	0.1965	A	0.9794
370.7	26.98	0.0775	A	0.9794
362.7	27.57	0.1362	A	0.9794
353.2	28.32	0.0576	A	0.9794
346.4	28.87	0.3379	A	0.9794
325.4	30.73	0.2988	A	0.9794
323.2	30.94	0.223	A	0.9794
318.2	31.42	0.1029	A	0.9794
297.9	33.56	0.3349	A	0.9794
296.3	33.75	0.4514	A	0.9794
277.2	36.07	0.1006	A	0.9794
275.2	36.34	0.1714	A	0.9794
268.5	37.24	0.0106	A	0.9794
259.8	38.49	0.5547	A	0.9794
254.8	39.25	0.192	A	0.9794
236.5	42.28	0.0552	A	0.9794
212.2	47.12	0.9383	A	0.9794
196.4	50.91	0.0522	A	0.9794
188.9	52.94	0.1878	A	0.9794
155.1	64.48	0.765	A	0.9794
149.8	66.74	0.0451	A	0.9794
141.4	70.74	0.0061	A	0.9794
131.3	76.17	0.0599	A	0.9794
122	81.98	0.0129	A	0.9794
115.8	86.36	0.1211	A	0.9794
112.1	89.24	0.0753	A	0.9794
110.2	90.73	0.2615	A	0.9794
79.29	126.1	1.516	A	0.9794
70.52	141.8	0.0781	A	0.9794
69.18	144.6	0.2571	A	0.9794
55.35	180.7	0.044	A	0.9794
52.39	190.9	0.0416	A	0.9794
38.28	261.2	0.0013	A	0.9794
30.51	327.8	0.1005	A	0.9794
11.78	849	0.0026	A	0.9794
8.802	1136	0.0033	A	0.9794
6.929	1443	0.0035	A	0.9794
3.461	2889	0.0001	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