NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3162	3.162	19.71	B	0.9597
3162	3.162	0.004	A	0.9597
3160	3.164	0.0227	A	0.9597
3160	3.164	8.574	B	0.9597
3126	3.199	0.0904	A	0.9597
3126	3.199	28.57	B	0.9597
3119	3.206	2.361	B	0.9597
3119	3.206	0.0003	A	0.9597
3114	3.212	0.0396	A	0.9597
3114	3.212	19	B	0.9597
3107	3.219	10.52	B	0.9597
3107	3.219	0.0034	A	0.9597
3106	3.219	0.1623	A	0.9597
3106	3.22	19.98	B	0.9597
3102	3.224	8.035	B	0.9597
3102	3.224	0.0408	A	0.9597
3096	3.23	0.0489	A	0.9597
3096	3.23	4.952	B	0.9597
3092	3.234	1.586	B	0.9597
3092	3.234	0.0251	A	0.9597
3092	3.234	0.0215	A	0.9597
3092	3.234	4.683	B	0.9597
3085	3.242	0	A	0.9597
3085	3.242	0.1301	B	0.9597
3083	3.244	0.098	B	0.9597
3083	3.244	0.0001	A	0.9597
1607	6.223	7.487	B	0.9691
1607	6.225	3.229	A	0.9691
1604	6.233	0.0299	A	0.9691
1603	6.24	1.356	A	0.9691
1602	6.241	550.3	B	0.9691
1590	6.289	0.8626	A	0.9691
1587	6.302	1767	B	0.9691
1584	6.315	358.3	B	0.9691
1576	6.344	0.1241	A	0.9691
1574	6.355	88.15	B	0.9691
1573	6.358	1.656	A	0.9691
1562	6.401	491.8	B	0.9691
1559	6.412	0.6742	A	0.9691
1557	6.423	241.2	B	0.9691
1530	6.535	0.9249	A	0.9691
1529	6.539	2.261	B	0.9691
1523	6.567	313.6	B	0.9691
1515	6.602	1.054	A	0.9691
1511	6.617	54.17	B	0.9691
1508	6.633	0.8671	A	0.9691
1498	6.677	195.5	B	0.9691
1486	6.73	0.4086	A	0.9691
1483	6.741	31.57	B	0.9691
1480	6.757	0.1451	A	0.9691
1479	6.76	15.84	B	0.9691
1472	6.796	4.113	A	0.9691
1463	6.835	0.2688	A	0.9691
1460	6.851	0.0761	A	0.9691
1456	6.866	58.67	B	0.9691
1454	6.877	155.6	B	0.9691
1448	6.908	0.0009	A	0.9691
1441	6.94	2.025	B	0.9691
1426	7.014	0.0581	A	0.9691
1419	7.049	10.3	B	0.9691
1413	7.078	0.1105	A	0.9691
1406	7.114	91.49	B	0.9691
1401	7.14	0.0011	A	0.9691
1393	7.177	24.6	B	0.9691
1386	7.215	0.1377	A	0.9691
1380	7.244	0.0002	A	0.9691
1380	7.245	194.9	B	0.9691
1376	7.268	0.2724	A	0.9691
1371	7.297	37.79	B	0.9691
1358	7.362	1116	B	0.9691
1358	7.364	0.3889	A	0.9691
1348	7.419	48.46	B	0.9691
1347	7.426	0.0653	A	0.9691
1342	7.453	330.9	B	0.9691
1335	7.489	1.552	A	0.9691
1333	7.502	58.42	B	0.9691
1328	7.529	105.9	B	0.9691
1323	7.561	1.899	A	0.9691
1320	7.575	0.5086	A	0.9691
1316	7.601	258	B	0.9691
1304	7.671	0.3473	A	0.9691
1296	7.719	213.6	B	0.9691
1293	7.735	0.0015	A	0.9691
1289	7.756	497.5	B	0.9691
1282	7.799	659.4	B	0.9691
1274	7.848	0.0536	A	0.9691
1268	7.889	2.39	A	0.9691
1262	7.926	300.2	B	0.9691
1255	7.966	374.1	B	0.9691
1254	7.976	4.003	A	0.9691
1239	8.071	0.3382	A	0.9691
1236	8.088	294.3	B	0.9691
1220	8.199	0.0729	A	0.9691
1216	8.221	162.7	B	0.9691
1203	8.311	82.67	B	0.9691
1199	8.34	0.0464	A	0.9691
1188	8.417	0.0361	A	0.9691
1183	8.451	90.29	B	0.9691
1182	8.462	0.4291	A	0.9691
1179	8.485	12.84	B	0.9691
1177	8.498	0.0017	A	0.9691
1164	8.592	14.13	B	0.9691
1154	8.664	0.0896	A	0.9691
1145	8.736	47	B	0.9691
1129	8.856	0.0007	A	0.9691
1123	8.909	40.33	B	0.9691
1112	8.996	0.0534	A	0.9691
1109	9.015	59.91	B	0.9691
1104	9.054	0.0022	A	0.9691
1092	9.155	0.053	A	0.9691
1089	9.181	91.88	B	0.9691
1085	9.217	5.482	B	0.9794
1075	9.303	1.538	B	0.9794
1073	9.321	0.0018	A	0.9794
1066	9.38	0.0328	A	0.9794
1061	9.421	8.776	B	0.9794
1055	9.48	0.2569	A	0.9794
1042	9.601	45.89	B	0.9794
1039	9.625	0.0352	A	0.9794
998.9	10.01	12.15	B	0.9794
996.6	10.03	0.0151	A	0.9794
993.5	10.07	0.0002	B	0.9794
993.5	10.07	0.1752	A	0.9794
987.3	10.13	0.0506	B	0.9794
987.2	10.13	0.0128	A	0.9794
986.1	10.14	5.185	B	0.9794
975.5	10.25	0.0115	B	0.9794
975.5	10.25	0.0024	A	0.9794
944.8	10.58	0.0036	B	0.9794
944.5	10.59	1.288	A	0.9794
938.8	10.65	0.7909	A	0.9794
938.4	10.66	0.0475	B	0.9794
934	10.71	0.0343	A	0.9794
916.8	10.91	20.49	B	0.9794
914.4	10.94	0.0561	A	0.9794
911.9	10.97	0.0254	B	0.9794
911.7	10.97	0	A	0.9794
877.1	11.4	4.925	B	0.9794
864.3	11.57	0.5514	A	0.9794
864.2	11.57	0.2636	B	0.9794
857.6	11.66	0.9114	A	0.9794
857.5	11.66	0.0239	B	0.9794
857.1	11.67	0.1831	A	0.9794
838.5	11.93	0.9252	B	0.9794
835.4	11.97	7.107	A	0.9794
832.7	12.01	76.24	A	0.9794
832.1	12.02	0.3901	B	0.9794
820.1	12.19	1.187	A	0.9794
811.3	12.33	133.2	B	0.9794
809.6	12.35	0.2724	A	0.9794
794.8	12.58	1.063	B	0.9794
794.1	12.59	25.84	A	0.9794
779.8	12.82	21.4	B	0.9794
770.7	12.97	0.0007	A	0.9794
765.9	13.06	5	B	0.9794
763.8	13.09	41.38	A	0.9794
763.7	13.09	0.2742	B	0.9794
758.2	13.19	108.8	A	0.9794
757.8	13.2	1.993	B	0.9794
744.6	13.43	32.21	A	0.9794
741.6	13.48	0.1082	B	0.9794
735.2	13.6	0.0893	B	0.9794
728.7	13.72	6.371	A	0.9794
708.7	14.11	40.54	B	0.9794
708	14.13	1.56	A	0.9794
706.8	14.15	1.139	B	0.9794
689.5	14.5	6.799	B	0.9794
688.2	14.53	0.0006	A	0.9794
683.4	14.63	0.2167	B	0.9794
681.3	14.68	1.538	A	0.9794
675.8	14.8	0.0351	A	0.9794
671.7	14.89	0.6015	B	0.9794
668.5	14.96	0.0056	A	0.9794
666.9	14.99	0.0896	A	0.9794
657.5	15.21	4.092	B	0.9794
652.9	15.32	5.748	B	0.9794
651.1	15.36	2.312	A	0.9794
647.6	15.44	4.165	A	0.9794
647.5	15.44	68.42	B	0.9794
634.7	15.75	4.14	B	0.9794
627.2	15.94	1.973	B	0.9794
622.6	16.06	0.0456	A	0.9794
614.2	16.28	0.0142	A	0.9794
613.7	16.3	36.3	B	0.9794
602.9	16.59	10.34	B	0.9794
595.4	16.8	4.113	A	0.9794
592.2	16.89	0.2413	A	0.9794
583.3	17.14	0.3254	B	0.9794
574.3	17.41	1.563	A	0.9794
571.3	17.5	0.2912	B	0.9794
568.6	17.59	0.3376	A	0.9794
562.4	17.78	2.483	B	0.9794
546.3	18.3	1.287	A	0.9794
540.9	18.49	0.2084	B	0.9794
535.2	18.69	0.0055	A	0.9794
534.4	18.71	0.2189	B	0.9794
530.4	18.85	1.07	A	0.9794
529.1	18.9	0.6455	B	0.9794
524.2	19.08	1.291	A	0.9794
512.9	19.5	0.0961	B	0.9794
502.5	19.9	0.0369	A	0.9794
496.3	20.15	0.6366	B	0.9794
468.5	21.35	0.7207	A	0.9794
466.3	21.44	0.2626	B	0.9794
460.4	21.72	0.8849	B	0.9794
458.4	21.82	5.064	A	0.9794
453.7	22.04	0.8465	A	0.9794
443.6	22.54	0.0185	A	0.9794
443.3	22.56	0.2893	B	0.9794
431	23.2	0.3344	A	0.9794
428.7	23.33	0.6667	B	0.9794
423.6	23.61	5.191	B	0.9794
406.6	24.59	0.002	A	0.9794
401.8	24.89	6.707	B	0.9794
398.4	25.1	23.07	B	0.9794
388.8	25.72	0.6757	A	0.9794
359.2	27.84	0.947	A	0.9794
355.1	28.16	0.1971	B	0.9794
344.3	29.05	0.0049	A	0.9794
340.6	29.36	9.322	B	0.9794
328.4	30.45	0.3224	A	0.9794
307.1	32.56	0.5123	B	0.9794
305.4	32.74	0.202	B	0.9794
284	35.21	0.0341	A	0.9794
275.7	36.27	0.3598	B	0.9794
275.5	36.29	0.0104	A	0.9794
262.5	38.09	10.94	B	0.9794
257.6	38.82	0.1106	A	0.9794
236.8	42.23	0.5578	B	0.9794
226.5	44.15	3.036	A	0.9794
207.5	48.2	0.2237	A	0.9794
196.4	50.92	0.0224	B	0.9794
190.1	52.62	0.0352	A	0.9794
175	57.13	0.2293	B	0.9794
158.9	62.92	0.6304	B	0.9794
158.4	63.12	0.0309	A	0.9794
146.8	68.14	0.0485	A	0.9794
144.6	69.14	0.6221	A	0.9794
133.9	74.7	0.1559	A	0.9794
130.2	76.82	0.0469	B	0.9794
110.6	90.45	1.774	B	0.9794
96.34	103.8	0.92	A	0.9794
90.11	111	0.0144	B	0.9794
71.31	140.2	0.0146	B	0.9794
64.88	154.1	1.106	A	0.9794
59.54	167.9	0.0219	B	0.9794
50.41	198.4	0.0174	A	0.9794
44.25	226	0.0012	B	0.9794
40.76	245.3	2.226	A	0.9794
11.65	858.3	0.0019	A	0.9794
10.91	916.6	0.0136	B	0.9794
7.782	1285	0.1119	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