NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	14.17	A	0.9597
3128	3.197	28.88	A	0.9597
3123	3.202	30.35	A	0.9597
3104	3.222	139.9	A	0.9597
3100	3.225	70.97	A	0.9597
3099	3.226	54.46	A	0.9597
3098	3.228	173.3	A	0.9597
3096	3.229	6.368	A	0.9597
3092	3.235	13.78	A	0.9597
3092	3.235	1.026	A	0.9597
3090	3.237	10.25	A	0.9597
3086	3.241	27.03	A	0.9597
3083	3.243	4.49	A	0.9597
3082	3.245	1.424	A	0.9597
3081	3.246	6.798	A	0.9597
3079	3.248	11.76	A	0.9597
3078	3.249	5.244	A	0.9597
3070	3.258	2.419	A	0.9597
3067	3.261	6.698	A	0.9597
3063	3.264	93.72	A	0.9597
3061	3.267	57.88	A	0.9597
3059	3.269	114.1	A	0.9597
3047	3.282	2.611	A	0.9597
3045	3.284	23.78	A	0.9597
3045	3.284	65.76	A	0.9597
3044	3.285	36.2	A	0.9597
3042	3.287	23.54	A	0.9597
3034	3.296	87.02	A	0.9597
1612	6.202	5.428	A	0.9691
1607	6.221	27.23	A	0.9691
1605	6.232	73.35	A	0.9691
1599	6.255	12.83	A	0.9691
1595	6.271	121.6	A	0.9691
1588	6.298	789.6	A	0.9691
1583	6.316	293.3	A	0.9691
1578	6.339	456.5	A	0.9691
1577	6.341	147.6	A	0.9691
1574	6.352	2.608	A	0.9691
1571	6.366	269.3	A	0.9691
1564	6.395	1254	A	0.9691
1559	6.414	141.7	A	0.9691
1554	6.436	624.9	A	0.9691
1542	6.487	6.782	A	0.9691
1529	6.539	104.3	A	0.9691
1518	6.587	550.6	A	0.9691
1514	6.603	319.5	A	0.9691
1508	6.631	74.58	A	0.9691
1505	6.642	1977	A	0.9691
1497	6.68	40.38	A	0.9691
1492	6.704	23.73	A	0.9691
1488	6.719	54.05	A	0.9691
1483	6.745	69.22	A	0.9691
1478	6.764	52.9	A	0.9691
1467	6.818	72.21	A	0.9691
1466	6.821	825	A	0.9691
1455	6.872	211	A	0.9691
1450	6.898	15.74	A	0.9691
1444	6.924	513.3	A	0.9691
1438	6.955	370.7	A	0.9691
1433	6.98	273	A	0.9691
1421	7.035	36.13	A	0.9691
1419	7.049	605.3	A	0.9691
1403	7.13	80.19	A	0.9691
1395	7.169	154.8	A	0.9691
1393	7.176	48.72	A	0.9691
1373	7.286	5.506	A	0.9691
1369	7.302	426.7	A	0.9691
1364	7.333	25.63	A	0.9691
1356	7.376	86.33	A	0.9691
1356	7.376	185.8	A	0.9691
1343	7.446	9.36	A	0.9691
1340	7.465	103.8	A	0.9691
1336	7.485	158.4	A	0.9691
1330	7.519	9.241	A	0.9691
1326	7.541	1180	A	0.9691
1325	7.548	86.66	A	0.9691
1319	7.583	91.58	A	0.9691
1318	7.589	142.1	A	0.9691
1314	7.611	401.3	A	0.9691
1309	7.639	23.57	A	0.9691
1308	7.646	413.5	A	0.9691
1305	7.66	45.68	A	0.9691
1294	7.73	386	A	0.9691
1293	7.737	475.3	A	0.9691
1281	7.807	1355	A	0.9691
1273	7.855	439.7	A	0.9691
1266	7.901	439.2	A	0.9691
1258	7.946	351.4	A	0.9691
1257	7.952	4.643	A	0.9691
1249	8.006	29.93	A	0.9691
1245	8.035	104.9	A	0.9691
1238	8.08	55.23	A	0.9691
1234	8.106	204	A	0.9691
1229	8.136	204.1	A	0.9691
1225	8.164	48.28	A	0.9691
1221	8.189	751.7	A	0.9691
1216	8.225	368	A	0.9691
1206	8.29	616.5	A	0.9691
1187	8.422	7514	A	0.9691
1184	8.444	6.682	A	0.9691
1178	8.491	158.7	A	0.9691
1171	8.542	110.6	A	0.9691
1166	8.577	0.8066	A	0.9691
1161	8.615	310.1	A	0.9691
1158	8.634	676.4	A	0.9691
1150	8.697	90.53	A	0.9691
1139	8.783	63.45	A	0.9691
1126	8.881	26.22	A	0.9691
1116	8.965	5.459	A	0.9691
1110	9.011	141.4	A	0.9691
1104	9.056	56.31	A	0.9691
1102	9.078	16.09	A	0.9691
1099	9.101	14.94	A	0.9691
1083	9.236	16.11	A	0.9794
1079	9.265	2.282	A	0.9691
1077	9.285	26.53	A	0.9794
1071	9.337	36.57	A	0.9794
1070	9.342	70.84	A	0.9794
1060	9.43	71.6	A	0.9794
1056	9.474	248.8	A	0.9794
1037	9.645	10.6	A	0.9794
1027	9.734	8.893	A	0.9794
998.3	10.02	26.42	A	0.9794
997.3	10.03	64.58	A	0.9794
994	10.06	91.1	A	0.9794
988.6	10.12	10.78	A	0.9794
944.6	10.59	181.2	A	0.9794
942.3	10.61	0.0814	A	0.9794
935.8	10.69	0.037	A	0.9794
935.2	10.69	0.0923	A	0.9794
920	10.87	0.8666	A	0.9794
916	10.92	0.7254	A	0.9794
911	10.98	0.0312	A	0.9794
908.2	11.01	1.971	A	0.9794
898.1	11.13	0.3686	A	0.9794
888.8	11.25	3.455	A	0.9794
888	11.26	0.1013	A	0.9794
877.8	11.39	0.8358	A	0.9794
871.5	11.47	0.2847	A	0.9794
870.7	11.48	28.72	A	0.9794
856.4	11.68	5.042	A	0.9794
849.4	11.77	41.02	A	0.9794
848	11.79	42.37	A	0.9794
844.7	11.84	1.147	A	0.9794
840.5	11.9	7.528	A	0.9794
837.8	11.94	0.9156	A	0.9794
831.2	12.03	2.138	A	0.9794
826.4	12.1	42.43	A	0.9794
823.4	12.14	0.1195	A	0.9794
798.7	12.52	53.7	A	0.9794
795.2	12.57	4.34	A	0.9794
790.7	12.65	2.994	A	0.9794
788.1	12.69	1.355	A	0.9794
787.1	12.7	2.92	A	0.9794
780.4	12.81	10.34	A	0.9794
777	12.87	1.694	A	0.9794
769.6	12.99	3.251	A	0.9794
765	13.07	43.08	A	0.9794
761.2	13.14	3.864	A	0.9794
757.4	13.2	8.985	A	0.9794
753.8	13.27	15.6	A	0.9794
750.7	13.32	15.6	A	0.9794
746.9	13.39	63.12	A	0.9794
745.5	13.41	4.779	A	0.9794
744.6	13.43	48.75	A	0.9794
735.9	13.59	18.92	A	0.9794
735.6	13.59	1.317	A	0.9794
725	13.79	1.913	A	0.9794
724.6	13.8	0.5229	A	0.9794
713.1	14.02	0.4834	A	0.9794
710.2	14.08	10.6	A	0.9794
707.6	14.13	9.452	A	0.9794
705.9	14.17	15.8	A	0.9794
704.1	14.2	15.04	A	0.9794
703.3	14.22	3.508	A	0.9794
700.3	14.28	6.814	A	0.9794
687.3	14.55	11.78	A	0.9794
679.1	14.72	19.23	A	0.9794
676.8	14.78	2.409	A	0.9794
674.6	14.82	0.4287	A	0.9794
657.1	15.22	1.705	A	0.9794
649.8	15.39	0.776	A	0.9794
643.2	15.55	35.47	A	0.9794
630.5	15.86	0.5322	A	0.9794
621.7	16.08	6.95	A	0.9794
621	16.1	20.77	A	0.9794
619.4	16.14	4.138	A	0.9794
614.5	16.27	26.01	A	0.9794
612.9	16.32	21.22	A	0.9794
611.1	16.36	0.4928	A	0.9794
608.5	16.43	4.038	A	0.9794
603.8	16.56	4.006	A	0.9794
595.6	16.79	1.989	A	0.9794
572.4	17.47	2.243	A	0.9794
569.6	17.56	1.276	A	0.9794
559	17.89	1.841	A	0.9794
557.3	17.94	0.0109	A	0.9794
552.1	18.11	0.2325	A	0.9794
544.2	18.37	0.1765	A	0.9794
542.4	18.44	1.698	A	0.9794
538.9	18.56	12.13	A	0.9794
533.2	18.76	10.13	A	0.9794
524	19.08	1.242	A	0.9794
512.7	19.51	0.2721	A	0.9794
511.2	19.56	3.55	A	0.9794
507.3	19.71	2.855	A	0.9794
496.3	20.15	0.3288	A	0.9794
481.8	20.75	1.615	A	0.9794
476.2	21	4.418	A	0.9794
460.8	21.7	1.262	A	0.9794
453.5	22.05	12.72	A	0.9794
449.9	22.23	1.594	A	0.9794
440.9	22.68	1.8	A	0.9794
435.5	22.96	8.813	A	0.9794
434.1	23.04	0.8647	A	0.9794
431.6	23.17	22.07	A	0.9794
420	23.81	88.57	A	0.9794
412.8	24.22	0.3595	A	0.9794
408.3	24.49	22.97	A	0.9794
402.4	24.85	5.819	A	0.9794
392.2	25.5	0.6969	A	0.9794
375.4	26.64	9.795	A	0.9794
366.3	27.3	3.914	A	0.9794
345.9	28.91	2.623	A	0.9794
331.3	30.18	23.86	A	0.9794
326.4	30.63	6.271	A	0.9794
311.9	32.06	25.19	A	0.9794
310.2	32.24	0.7213	A	0.9794
300.3	33.3	14.45	A	0.9794
289.6	34.53	0.8293	A	0.9794
283.1	35.32	0.3588	A	0.9794
277	36.1	2.317	A	0.9794
272.3	36.72	0.1249	A	0.9794
260	38.47	24.74	A	0.9794
245.9	40.67	0.9489	A	0.9794
232.1	43.08	0.8441	A	0.9794
212.4	47.08	0.8014	A	0.9794
198.1	50.49	0.6681	A	0.9794
180.1	55.52	0.0321	A	0.9794
148.8	67.21	0.2489	A	0.9794
144.7	69.09	2.82	A	0.9794
142.2	70.31	0.1307	A	0.9794
137.7	72.63	0.2366	A	0.9794
128.3	77.93	0.0936	A	0.9794
121.8	82.13	0.7204	A	0.9794
111.7	89.5	2.109	A	0.9794
104.7	95.53	0.5227	A	0.9794
74.25	134.7	0.7367	A	0.9794
70.93	141	0.0756	A	0.9794
69.8	143.3	0.0458	A	0.9794
64.23	155.7	0.149	A	0.9794
55.36	180.6	0.1602	A	0.9794
43.31	230.9	0.0214	A	0.9794
28.58	349.9	0.0072	A	0.9794
21.76	459.6	0.0069	A	0.9794
12.77	782.8	0.0134	A	0.9794
8.454	1183	0.0298	A	0.9794
6.971	1435	0.0304	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