NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.167	11.37	A	0.9597
3156	3.169	7.992	A	0.9597
3155	3.17	12.28	A	0.9597
3125	3.2	43.69	A	0.9597
3125	3.2	60.72	A	0.9597
3120	3.205	39.05	A	0.9597
3116	3.209	6.898	A	0.9597
3110	3.216	3.886	A	0.9597
3108	3.218	1.952	A	0.9597
3105	3.221	6.705	A	0.9597
3103	3.223	7.018	A	0.9597
3102	3.224	27.63	A	0.9597
3100	3.225	4.133	A	0.9597
3098	3.228	13.69	A	0.9597
3098	3.228	0.8135	A	0.9597
3097	3.229	8.183	A	0.9597
3095	3.231	3.045	A	0.9597
3086	3.241	23.33	A	0.9597
3085	3.241	16.73	A	0.9597
3085	3.242	8.816	A	0.9597
3084	3.242	19.62	A	0.9597
3080	3.247	11.74	A	0.9597
3073	3.254	1.61	A	0.9597
3073	3.254	0.502	A	0.9597
3073	3.254	0.8203	A	0.9597
3073	3.255	0.2997	A	0.9597
1613	6.199	3.524	A	0.9691
1612	6.202	9.883	A	0.9691
1611	6.207	12.3	A	0.9691
1610	6.211	5.034	A	0.9691
1599	6.254	172.7	A	0.9691
1591	6.287	115.3	A	0.9691
1589	6.292	224.8	A	0.9691
1584	6.312	177.1	A	0.9691
1580	6.331	39.07	A	0.9691
1576	6.344	95.29	A	0.9691
1574	6.352	0.5039	A	0.9691
1572	6.361	579.9	A	0.9691
1567	6.38	433.8	A	0.9691
1550	6.452	96.69	A	0.9691
1546	6.468	8.755	A	0.9691
1537	6.508	25.15	A	0.9691
1528	6.544	101.4	A	0.9691
1524	6.562	7.61	A	0.9691
1517	6.592	101.7	A	0.9691
1506	6.64	4.218	A	0.9691
1499	6.673	7.14	A	0.9691
1496	6.685	365.3	A	0.9691
1486	6.731	1.052	A	0.9691
1482	6.747	79.69	A	0.9691
1477	6.77	1.626	A	0.9691
1474	6.784	4.127	A	0.9691
1472	6.794	0.2905	A	0.9691
1461	6.845	60.47	A	0.9691
1458	6.859	10.26	A	0.9691
1453	6.882	13.94	A	0.9691
1445	6.921	31.87	A	0.9691
1437	6.958	8.529	A	0.9691
1428	7.005	30.27	A	0.9691
1415	7.065	33.49	A	0.9691
1414	7.074	8.527	A	0.9691
1402	7.134	16.12	A	0.9691
1398	7.155	1.655	A	0.9691
1389	7.198	38.93	A	0.9691
1383	7.229	58.89	A	0.9691
1379	7.251	31.09	A	0.9691
1372	7.291	90.64	A	0.9691
1369	7.305	10.34	A	0.9691
1366	7.318	16.63	A	0.9691
1356	7.375	36.79	A	0.9691
1350	7.409	70.55	A	0.9691
1346	7.431	156.1	A	0.9691
1341	7.455	36.08	A	0.9691
1339	7.466	100.8	A	0.9691
1335	7.492	16.76	A	0.9691
1333	7.503	178.2	A	0.9691
1323	7.559	209.4	A	0.9691
1321	7.571	34.3	A	0.9691
1317	7.591	112.9	A	0.9691
1308	7.645	72.12	A	0.9691
1306	7.655	90.98	A	0.9691
1295	7.724	17.75	A	0.9691
1291	7.747	129.4	A	0.9691
1285	7.784	19.11	A	0.9691
1280	7.811	183.5	A	0.9691
1276	7.836	45.36	A	0.9691
1266	7.902	8.039	A	0.9691
1263	7.92	6.68	A	0.9691
1258	7.95	10.98	A	0.9691
1251	7.993	141.9	A	0.9691
1243	8.044	18.13	A	0.9691
1237	8.082	456.7	A	0.9691
1228	8.143	49.25	A	0.9691
1217	8.219	178.5	A	0.9691
1207	8.284	268.6	A	0.9691
1205	8.301	595.6	A	0.9691
1199	8.339	224.7	A	0.9691
1188	8.416	1.679	A	0.9691
1178	8.487	46.79	A	0.9691
1177	8.499	0.3406	A	0.9691
1175	8.511	97.48	A	0.9691
1170	8.549	64.57	A	0.9691
1161	8.615	2.947	A	0.9691
1148	8.709	14.26	A	0.9691
1144	8.74	8.264	A	0.9691
1132	8.834	1.75	A	0.9691
1130	8.849	117.5	A	0.9691
1113	8.981	39.31	A	0.9691
1102	9.072	31.11	A	0.9691
1093	9.15	1.695	A	0.9691
1083	9.236	3.558	A	0.9794
1081	9.252	144.9	A	0.9691
1074	9.315	1.088	A	0.9794
1068	9.362	0.4526	A	0.9794
1065	9.393	29.13	A	0.9794
1062	9.418	1.164	A	0.9794
1052	9.51	129.9	A	0.9794
1043	9.587	21.64	A	0.9794
1042	9.599	4.661	A	0.9794
1002	9.977	0.0022	A	0.9794
1001	9.988	5.293	A	0.9794
988.2	10.12	0.6538	A	0.9794
977.3	10.23	0.0277	A	0.9794
976.5	10.24	0.0008	A	0.9794
973.9	10.27	0.0037	A	0.9794
971.9	10.29	0.0066	A	0.9794
957.5	10.44	0.0805	A	0.9794
940.5	10.63	0.0021	A	0.9794
936.7	10.68	0.0296	A	0.9794
933.6	10.71	11.85	A	0.9794
929.1	10.76	1.867	A	0.9794
925	10.81	0.2466	A	0.9794
921.9	10.85	10.23	A	0.9794
917.1	10.9	0.1159	A	0.9794
914.4	10.94	0.0046	A	0.9794
913.1	10.95	12.85	A	0.9794
888.2	11.26	0.0804	A	0.9794
878.5	11.38	5.406	A	0.9794
858.9	11.64	20.69	A	0.9794
856.7	11.67	0.4815	A	0.9794
853	11.72	0.3338	A	0.9794
852.1	11.74	0.4425	A	0.9794
848.8	11.78	0.1809	A	0.9794
831.6	12.03	48.27	A	0.9794
823.9	12.14	0.5135	A	0.9794
820.6	12.19	8.823	A	0.9794
813.4	12.29	29.16	A	0.9794
808.4	12.37	69.3	A	0.9794
804.4	12.43	16.36	A	0.9794
797.3	12.54	7.029	A	0.9794
795.3	12.57	1.248	A	0.9794
792.1	12.63	3.66	A	0.9794
788.6	12.68	12.18	A	0.9794
771.6	12.96	11.83	A	0.9794
762.1	13.12	2.866	A	0.9794
758	13.19	36.96	A	0.9794
757.6	13.2	5.629	A	0.9794
755.7	13.23	44.15	A	0.9794
752.2	13.29	30.33	A	0.9794
749.6	13.34	54.5	A	0.9794
743.1	13.46	4.58	A	0.9794
740.4	13.51	4.75	A	0.9794
731.5	13.67	4.398	A	0.9794
724	13.81	0.2246	A	0.9794
715.6	13.97	5.747	A	0.9794
710.3	14.08	0.0175	A	0.9794
702.6	14.23	0.0229	A	0.9794
700.3	14.28	4.466	A	0.9794
689.2	14.51	1.016	A	0.9794
682.1	14.66	7.989	A	0.9794
676.4	14.78	0.7217	A	0.9794
675.9	14.79	1.154	A	0.9794
673.6	14.85	9.582	A	0.9794
667.1	14.99	0.8487	A	0.9794
664.8	15.04	13.94	A	0.9794
660.4	15.14	0.7424	A	0.9794
656.5	15.23	0.5293	A	0.9794
647.8	15.44	55.79	A	0.9794
631	15.85	5.348	A	0.9794
630.8	15.85	1.684	A	0.9794
625.1	16	13.53	A	0.9794
617.2	16.2	25.01	A	0.9794
615.2	16.25	0.2826	A	0.9794
612.5	16.33	4.622	A	0.9794
606.6	16.48	0.4222	A	0.9794
606.4	16.49	1.449	A	0.9794
596.5	16.76	2.358	A	0.9794
591.2	16.91	0.0472	A	0.9794
587.5	17.02	8.723	A	0.9794
576.5	17.35	0.0163	A	0.9794
567.3	17.63	3.225	A	0.9794
567.2	17.63	2.368	A	0.9794
561.8	17.8	0.01	A	0.9794
558.9	17.89	0.175	A	0.9794
543.5	18.4	0.6161	A	0.9794
542.1	18.45	0.3552	A	0.9794
533.8	18.73	0.5224	A	0.9794
531.1	18.83	4.94	A	0.9794
508	19.69	1.069	A	0.9794
505.5	19.78	1.813	A	0.9794
497.2	20.11	0.6887	A	0.9794
489.1	20.44	0.2356	A	0.9794
484.7	20.63	0.0308	A	0.9794
480.9	20.79	0.1655	A	0.9794
465.1	21.5	0.2821	A	0.9794
462.1	21.64	0.3555	A	0.9794
462	21.64	2.862	A	0.9794
457	21.88	1.477	A	0.9794
452.2	22.11	4.095	A	0.9794
440.9	22.68	2.165	A	0.9794
440.4	22.71	1.89	A	0.9794
436.3	22.92	0.4839	A	0.9794
416.1	24.03	1.748	A	0.9794
399.9	25.01	7.507	A	0.9794
397.3	25.17	0.5758	A	0.9794
384.9	25.98	0.4492	A	0.9794
365.4	27.37	6.505	A	0.9794
356.2	28.08	0.3444	A	0.9794
343.7	29.1	8.222	A	0.9794
338.6	29.53	0.0345	A	0.9794
311.5	32.11	0.0069	A	0.9794
307.5	32.52	0.11	A	0.9794
305.7	32.72	0.0077	A	0.9794
300.8	33.24	3.045	A	0.9794
297.9	33.57	0.0305	A	0.9794
282.6	35.39	0.3252	A	0.9794
281	35.58	20.53	A	0.9794
257	38.91	0.0449	A	0.9794
251	39.85	1.256	A	0.9794
233.5	42.82	1.234	A	0.9794
214.6	46.6	0.7509	A	0.9794
213.2	46.9	6.042	A	0.9794
189.3	52.82	0.3285	A	0.9794
176.6	56.62	0.2474	A	0.9794
165.6	60.38	8.5	A	0.9794
155.3	64.39	0.0622	A	0.9794
151.8	65.88	0.3421	A	0.9794
141.7	70.58	0.1203	A	0.9794
133.1	75.15	0.0895	A	0.9794
122	81.98	1.985	A	0.9794
97.49	102.6	0.5902	A	0.9794
93.65	106.8	0.0495	A	0.9794
82.96	120.5	0.0033	A	0.9794
71.78	139.3	0.3067	A	0.9794
67.56	148	0.0019	A	0.9794
57.53	173.8	0.0041	A	0.9794
47.99	208.4	0.9797	A	0.9794
44.49	224.8	0.1788	A	0.9794
23.84	419.5	0.0279	A	0.9794
21.4	467.3	0.1584	A	0.9794
5.414	1847	0.001	A	0.9794
2.06	4855	0.005	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