NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.187	1.465	A	0.9597
3135	3.189	27.69	A	0.9597
3113	3.212	30.34	A	0.9597
3111	3.214	29.73	A	0.9597
3110	3.216	29.21	A	0.9597
3108	3.217	50.1	A	0.9597
3098	3.228	8.599	A	0.9597
3096	3.23	12.74	A	0.9597
3093	3.233	7.441	A	0.9597
3092	3.234	6.94	A	0.9597
3091	3.235	11.21	A	0.9597
3089	3.237	0.1098	A	0.9597
3088	3.238	1.582	A	0.9597
3083	3.243	8.237	A	0.9597
3074	3.253	33.03	A	0.9597
3073	3.254	38.72	A	0.9597
3072	3.255	36.47	A	0.9597
3064	3.264	32.77	A	0.9597
3062	3.265	8.043	A	0.9597
3059	3.269	0.9819	A	0.9597
3059	3.27	0.8761	A	0.9597
3058	3.27	0.5624	A	0.9597
1618	6.179	0.2148	A	0.9691
1615	6.192	0.6872	A	0.9691
1612	6.203	0.4628	A	0.9691
1610	6.212	1.133	A	0.9691
1604	6.235	1.448	A	0.9691
1601	6.248	2.806	A	0.9691
1599	6.255	9.104	A	0.9691
1591	6.285	6.563	A	0.9691
1585	6.311	2.501	A	0.9691
1582	6.32	1.562	A	0.9691
1576	6.346	0.8085	A	0.9691
1570	6.371	2.474	A	0.9691
1548	6.458	1.107	A	0.9691
1528	6.545	4.174	A	0.9691
1504	6.649	9.638	A	0.9691
1499	6.671	26.7	A	0.9691
1495	6.689	3.964	A	0.9691
1484	6.738	13.13	A	0.9691
1483	6.742	6.203	A	0.9691
1460	6.851	2.474	A	0.9691
1457	6.865	0.8042	A	0.9691
1453	6.884	21.66	A	0.9691
1441	6.941	0.0805	A	0.9691
1435	6.967	59.53	A	0.9691
1427	7.005	15.35	A	0.9691
1400	7.145	29.1	A	0.9691
1394	7.172	0.6106	A	0.9691
1369	7.304	17.17	A	0.9691
1351	7.401	3.102	A	0.9691
1343	7.444	0.5293	A	0.9691
1341	7.456	0.2468	A	0.9691
1335	7.489	0.0594	A	0.9691
1332	7.505	0.2733	A	0.9691
1327	7.537	0.151	A	0.9691
1325	7.548	1.53	A	0.9691
1318	7.586	2.151	A	0.9691
1309	7.637	1.605	A	0.9691
1307	7.652	0.7618	A	0.9691
1304	7.67	1.14	A	0.9691
1296	7.718	2.789	A	0.9691
1281	7.809	3.839	A	0.9691
1268	7.884	2.556	A	0.9691
1262	7.925	3.221	A	0.9691
1260	7.935	2.806	A	0.9691
1244	8.041	0.1695	A	0.9691
1238	8.075	0.3344	A	0.9691
1236	8.089	1.793	A	0.9691
1223	8.175	1.419	A	0.9691
1215	8.233	0.7178	A	0.9691
1207	8.283	3.289	A	0.9691
1196	8.364	0.3713	A	0.9691
1176	8.5	2.646	A	0.9691
1170	8.544	0.6154	A	0.9691
1167	8.571	0.3289	A	0.9691
1157	8.642	0.3856	A	0.9691
1147	8.72	0.7207	A	0.9691
1130	8.847	0.3917	A	0.9691
1121	8.918	2.932	A	0.9691
1115	8.969	1.587	A	0.9691
1107	9.037	0.1991	A	0.9691
1105	9.053	0.4915	A	0.9691
1086	9.206	1.977	A	0.9794
1075	9.306	1.116	A	0.9794
1074	9.314	2.234	A	0.9794
1066	9.383	0.4132	A	0.9794
1062	9.417	6.792	A	0.9794
1042	9.596	1.539	A	0.9794
1007	9.926	0.8961	A	0.9794
1004	9.957	1.676	A	0.9794
998.5	10.02	0.7638	A	0.9794
991.8	10.08	0.4253	A	0.9794
958.8	10.43	0	A	0.9794
957.5	10.44	0.0141	A	0.9794
953	10.49	0.0037	A	0.9794
943.7	10.6	0.4279	A	0.9794
934.8	10.7	0.0498	A	0.9794
920.7	10.86	0.4933	A	0.9794
919.1	10.88	1.269	A	0.9794
907.5	11.02	0.2748	A	0.9794
907	11.03	0.0399	A	0.9794
898	11.14	0.4837	A	0.9794
876.6	11.41	0.0884	A	0.9794
862	11.6	0.6807	A	0.9794
853.1	11.72	1.129	A	0.9794
852.3	11.73	0.015	A	0.9794
850.5	11.76	1.474	A	0.9794
845.7	11.82	0.0263	A	0.9794
845	11.83	0.3111	A	0.9794
833.2	12	0.6213	A	0.9794
811.7	12.32	12.77	A	0.9794
806.3	12.4	20.27	A	0.9794
798.6	12.52	8.143	A	0.9794
791	12.64	2.658	A	0.9794
784.4	12.75	35.33	A	0.9794
779.6	12.83	0.4454	A	0.9794
767.9	13.02	6.445	A	0.9794
761.8	13.13	6.859	A	0.9794
757.6	13.2	2.121	A	0.9794
753.9	13.26	97.39	A	0.9794
753.6	13.27	3.216	A	0.9794
749.3	13.35	39.74	A	0.9794
737.8	13.55	1.883	A	0.9794
733.7	13.63	0.1853	A	0.9794
718	13.93	1.263	A	0.9794
713.9	14.01	10.88	A	0.9794
707.7	14.13	1.6	A	0.9794
706.4	14.16	2.497	A	0.9794
695.4	14.38	2.466	A	0.9794
686.4	14.57	0.4011	A	0.9794
675.6	14.8	0.0341	A	0.9794
667.1	14.99	0.3071	A	0.9794
641.9	15.58	3.265	A	0.9794
635.5	15.73	1.573	A	0.9794
632	15.82	5.348	A	0.9794
620.7	16.11	0.75	A	0.9794
618.7	16.16	4.192	A	0.9794
615.3	16.25	0.1597	A	0.9794
608.2	16.44	0.0892	A	0.9794
599.6	16.68	1.259	A	0.9794
585.2	17.09	0.037	A	0.9794
559.6	17.87	0.8396	A	0.9794
553.7	18.06	0.473	A	0.9794
547.2	18.27	11.27	A	0.9794
541.5	18.47	1.226	A	0.9794
528.6	18.92	0.0598	A	0.9794
522	19.16	0.3457	A	0.9794
494.7	20.21	5.244	A	0.9794
490.5	20.39	0.2592	A	0.9794
476.3	21	0.3804	A	0.9794
467.8	21.37	1.544	A	0.9794
462.8	21.61	0.3337	A	0.9794
451.9	22.13	0.0224	A	0.9794
440.7	22.69	0.355	A	0.9794
438.1	22.83	0.5564	A	0.9794
429.9	23.26	3.765	A	0.9794
413.6	24.18	0.6216	A	0.9794
409.1	24.45	0.1337	A	0.9794
405.3	24.67	0.6281	A	0.9794
388.6	25.73	1.74	A	0.9794
382.2	26.16	0.1362	A	0.9794
333.7	29.97	0.0683	A	0.9794
324.8	30.79	0.1312	A	0.9794
311.7	32.09	0.0045	A	0.9794
305.5	32.73	0.1079	A	0.9794
296.1	33.77	0.0384	A	0.9794
277.9	35.99	0.1099	A	0.9794
270.8	36.93	0.0035	A	0.9794
258.5	38.69	0.0673	A	0.9794
227.9	43.89	0.306	A	0.9794
189.9	52.67	0.603	A	0.9794
187.6	53.31	0.094	A	0.9794
163.1	61.32	0.0146	A	0.9794
145.1	68.91	0.0269	A	0.9794
130.5	76.6	0.0337	A	0.9794
122.8	81.45	1.003	A	0.9794
107.3	93.16	0.7897	A	0.9794
74.45	134.3	0.4519	A	0.9794
73.02	137	0.1261	A	0.9794
70.13	142.6	0.0029	A	0.9794
66.39	150.6	0.2101	A	0.9794
40.29	248.2	0.0039	A	0.9794
22.12	452.1	0.0346	A	0.9794
10.27	974	0.0039	A	0.9794
8.872	1127	0.0005	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