NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.178	8.387	A	0.9597
3127	3.198	10.35	A	0.9597
3114	3.211	63.05	A	0.9597
3113	3.212	55.91	A	0.9597
3112	3.214	44.96	A	0.9597
3110	3.216	40.03	A	0.9597
3109	3.216	25.43	A	0.9597
3107	3.218	0.4271	A	0.9597
3106	3.22	0.8084	A	0.9597
3096	3.23	5.446	A	0.9597
3094	3.232	2.271	A	0.9597
3093	3.233	9.921	A	0.9597
3093	3.234	6.543	A	0.9597
3091	3.235	1.209	A	0.9597
3089	3.237	1.261	A	0.9597
3089	3.238	2.628	A	0.9597
3083	3.243	1.901	A	0.9597
3082	3.244	1.838	A	0.9597
3073	3.254	34.61	A	0.9597
3073	3.254	45.29	A	0.9597
3064	3.264	40.74	A	0.9597
3063	3.265	24.69	A	0.9597
3063	3.265	20.31	A	0.9597
3063	3.265	5.338	A	0.9597
3059	3.269	0.6592	A	0.9597
3059	3.269	1.135	A	0.9597
1615	6.191	1.788	A	0.9691
1615	6.193	0.6908	A	0.9691
1606	6.228	5.526	A	0.9691
1605	6.232	5.713	A	0.9691
1604	6.233	10.43	A	0.9691
1602	6.24	7.962	A	0.9691
1601	6.246	17.09	A	0.9691
1599	6.255	35.93	A	0.9691
1598	6.258	7.022	A	0.9691
1593	6.278	0.6173	A	0.9691
1592	6.282	2.491	A	0.9691
1588	6.298	0.5669	A	0.9691
1585	6.308	1.344	A	0.9691
1584	6.313	1.192	A	0.9691
1580	6.327	0.441	A	0.9691
1559	6.415	0.3439	A	0.9691
1549	6.456	1.713	A	0.9691
1542	6.486	2.16	A	0.9691
1539	6.498	2.886	A	0.9691
1519	6.583	2.928	A	0.9691
1503	6.653	2.005	A	0.9691
1496	6.683	1.422	A	0.9691
1493	6.698	2.024	A	0.9691
1489	6.717	3.157	A	0.9691
1485	6.733	14.7	A	0.9691
1478	6.767	6.466	A	0.9691
1472	6.792	1.502	A	0.9691
1468	6.811	2.079	A	0.9691
1457	6.862	26.11	A	0.9691
1455	6.873	18.57	A	0.9691
1441	6.941	1.9	A	0.9691
1434	6.974	6.687	A	0.9691
1426	7.014	37.78	A	0.9691
1416	7.062	13.16	A	0.9691
1406	7.114	3.385	A	0.9691
1401	7.14	22.16	A	0.9691
1388	7.204	2.157	A	0.9691
1387	7.211	4.175	A	0.9691
1373	7.282	0.784	A	0.9691
1368	7.311	18.21	A	0.9691
1364	7.329	2.442	A	0.9691
1358	7.363	3.284	A	0.9691
1353	7.391	21.28	A	0.9691
1347	7.422	0.7152	A	0.9691
1342	7.453	2.407	A	0.9691
1341	7.456	2.659	A	0.9691
1336	7.483	0.5845	A	0.9691
1335	7.489	8.549	A	0.9691
1330	7.517	2.732	A	0.9691
1326	7.539	5.654	A	0.9691
1324	7.552	17.02	A	0.9691
1322	7.563	0.1436	A	0.9691
1316	7.598	0.8674	A	0.9691
1309	7.642	7.314	A	0.9691
1308	7.647	1.106	A	0.9691
1299	7.698	2.962	A	0.9691
1288	7.764	3.359	A	0.9691
1278	7.823	1.257	A	0.9691
1277	7.831	3.194	A	0.9691
1273	7.854	2.287	A	0.9691
1264	7.913	1.383	A	0.9691
1260	7.936	2.513	A	0.9691
1254	7.975	3.555	A	0.9691
1250	8	2.398	A	0.9691
1239	8.071	1.471	A	0.9691
1236	8.089	1.615	A	0.9691
1234	8.103	2.799	A	0.9691
1225	8.165	2.243	A	0.9691
1218	8.207	0.958	A	0.9691
1211	8.258	0.2374	A	0.9691
1202	8.32	0.6663	A	0.9691
1191	8.399	0.1892	A	0.9691
1177	8.495	1.61	A	0.9691
1175	8.514	1.049	A	0.9691
1169	8.556	1.772	A	0.9691
1165	8.585	0.8883	A	0.9691
1153	8.676	1.05	A	0.9691
1146	8.73	0.5998	A	0.9691
1139	8.78	0.1052	A	0.9691
1131	8.845	1.885	A	0.9691
1122	8.916	6.193	A	0.9691
1117	8.955	0.6021	A	0.9691
1111	9.004	3.625	A	0.9691
1108	9.029	0.7394	A	0.9691
1093	9.152	1.169	A	0.9691
1088	9.193	2.054	A	0.9691
1084	9.224	0.0081	A	0.9691
1079	9.264	0.5557	A	0.9794
1073	9.32	0.7346	A	0.9794
1068	9.363	4.556	A	0.9794
1055	9.48	3.229	A	0.9794
1044	9.577	1.936	A	0.9794
1032	9.691	0.2125	A	0.9794
1007	9.929	0.7041	A	0.9794
1007	9.932	0.4282	A	0.9794
990.5	10.1	0.1689	A	0.9794
958	10.44	0.0104	A	0.9794
956.6	10.45	0.0156	A	0.9794
945.7	10.57	0.7331	A	0.9794
944.8	10.58	0.2043	A	0.9794
941.9	10.62	0.2135	A	0.9794
939.1	10.65	0.5386	A	0.9794
935.4	10.69	0.0275	A	0.9794
920.1	10.87	0.2121	A	0.9794
913.7	10.94	0.978	A	0.9794
908.2	11.01	0.0431	A	0.9794
906.8	11.03	0.4336	A	0.9794
899.2	11.12	0.2706	A	0.9794
898.3	11.13	1.402	A	0.9794
874.3	11.44	0.1501	A	0.9794
870.6	11.49	1.322	A	0.9794
867.8	11.52	1.303	A	0.9794
861.3	11.61	0.1523	A	0.9794
860.4	11.62	4.19	A	0.9794
855.8	11.68	0.2055	A	0.9794
848.5	11.79	1.702	A	0.9794
846.5	11.81	0.2347	A	0.9794
841.3	11.89	3.305	A	0.9794
828.4	12.07	16.7	A	0.9794
826.2	12.1	3.298	A	0.9794
808.1	12.38	1.626	A	0.9794
805	12.42	8.96	A	0.9794
801	12.48	10.43	A	0.9794
798	12.53	3.484	A	0.9794
796	12.56	2.055	A	0.9794
789.2	12.67	27.43	A	0.9794
787.4	12.7	10.52	A	0.9794
783.5	12.76	38	A	0.9794
780.1	12.82	36.45	A	0.9794
760.2	13.15	2.966	A	0.9794
756.8	13.21	48.79	A	0.9794
753.8	13.27	36.01	A	0.9794
747.1	13.39	8.008	A	0.9794
745.9	13.41	20.91	A	0.9794
742.5	13.47	22.06	A	0.9794
738.3	13.54	3.934	A	0.9794
734.5	13.61	2.335	A	0.9794
731.1	13.68	0.8483	A	0.9794
728.9	13.72	0.1532	A	0.9794
727.6	13.74	0.6459	A	0.9794
725.9	13.78	0.4281	A	0.9794
722.3	13.84	1.969	A	0.9794
715.2	13.98	0.2863	A	0.9794
704.2	14.2	0.7222	A	0.9794
699.9	14.29	0.7054	A	0.9794
695.7	14.37	3.049	A	0.9794
689.9	14.49	0.0519	A	0.9794
686.4	14.57	0.1583	A	0.9794
667.9	14.97	0.279	A	0.9794
660.7	15.14	2.439	A	0.9794
658.5	15.19	0.4397	A	0.9794
641.2	15.6	0.1378	A	0.9794
636.8	15.7	0.0438	A	0.9794
631.3	15.84	7.424	A	0.9794
626.7	15.96	0.3269	A	0.9794
619.6	16.14	1.847	A	0.9794
617.5	16.2	2.209	A	0.9794
613.9	16.29	0.5272	A	0.9794
613.1	16.31	3.981	A	0.9794
611.6	16.35	0.5604	A	0.9794
607.6	16.46	3.077	A	0.9794
596.6	16.76	0.4217	A	0.9794
584.4	17.11	0.1428	A	0.9794
573.2	17.45	0.2238	A	0.9794
570.7	17.52	0.4862	A	0.9794
569.1	17.57	0.984	A	0.9794
556.5	17.97	14.61	A	0.9794
547.3	18.27	5.21	A	0.9794
545.8	18.32	2.026	A	0.9794
537.3	18.61	0.665	A	0.9794
535.9	18.66	0.4171	A	0.9794
532.5	18.78	1.806	A	0.9794
522.4	19.14	0.2094	A	0.9794
515.8	19.39	0.0811	A	0.9794
512.5	19.51	0.1967	A	0.9794
495.8	20.17	1.203	A	0.9794
493.4	20.27	1.147	A	0.9794
486.7	20.54	2.404	A	0.9794
479.4	20.86	0.1874	A	0.9794
472.8	21.15	3.76	A	0.9794
472.1	21.18	1.226	A	0.9794
459.2	21.78	0.045	A	0.9794
440.8	22.69	0.4755	A	0.9794
440.2	22.72	1.359	A	0.9794
437.8	22.84	0.5544	A	0.9794
424.5	23.56	0.1133	A	0.9794
418.4	23.9	0.2556	A	0.9794
406.8	24.58	0.0666	A	0.9794
402.3	24.86	0.048	A	0.9794
376.2	26.58	0.0819	A	0.9794
365	27.39	0.2384	A	0.9794
356.1	28.08	0.3897	A	0.9794
346.9	28.83	0.0154	A	0.9794
336.1	29.75	0.3201	A	0.9794
326.4	30.64	0.2148	A	0.9794
320.9	31.16	0.1161	A	0.9794
317	31.54	0.8228	A	0.9794
314.9	31.75	0.159	A	0.9794
298.9	33.45	0.0029	A	0.9794
292.6	34.18	0.1025	A	0.9794
289.8	34.51	0.1969	A	0.9794
283.3	35.3	0.0582	A	0.9794
267.3	37.42	0.0495	A	0.9794
252.1	39.66	0.1191	A	0.9794
238.8	41.87	0.0441	A	0.9794
225.7	44.3	0.0597	A	0.9794
205.5	48.66	0.0137	A	0.9794
184.3	54.25	0.0603	A	0.9794
176.2	56.75	0.1172	A	0.9794
159.6	62.67	0.8968	A	0.9794
147.1	67.98	0.1119	A	0.9794
142.7	70.07	1.559	A	0.9794
126.4	79.12	0.0631	A	0.9794
123.4	81.01	0.7645	A	0.9794
119.3	83.81	0.0169	A	0.9794
112.9	88.55	0.3127	A	0.9794
93.48	107	0.0416	A	0.9794
73.06	136.9	0.0903	A	0.9794
70.64	141.6	0.1339	A	0.9794
63.95	156.4	0.0932	A	0.9794
44.96	222.4	0.3099	A	0.9794
36.86	271.3	0.1998	A	0.9794
31.37	318.8	0.0093	A	0.9794
13.71	729.3	0.0015	A	0.9794
10.56	946.9	0.0065	A	0.9794
8.239	1214	0.001	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