NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3119	3.206	0.2665	A	0.9597
3119	3.207	0.164	A	0.9597
3112	3.213	1.176	A	0.9597
3080	3.247	35.76	A	0.9597
3080	3.247	15.95	A	0.9597
3079	3.248	25.28	A	0.9597
3070	3.257	7.888	A	0.9597
3068	3.259	8.413	A	0.9597
3067	3.26	6.28	A	0.9597
3067	3.261	7.862	A	0.9597
3066	3.262	7.7	A	0.9597
3066	3.262	8.677	A	0.9597
3065	3.263	0.2616	A	0.9597
3064	3.264	0.0788	A	0.9597
3063	3.265	3.069	A	0.9597
1646	6.075	1.198	A	0.9691
1635	6.117	8	A	0.9691
1619	6.175	33.45	A	0.9691
1616	6.187	21.76	A	0.9691
1597	6.261	84.54	A	0.9691
1596	6.266	15.61	A	0.9691
1571	6.367	17.22	A	0.9691
1564	6.393	65.1	A	0.9691
1560	6.411	16.01	A	0.9691
1553	6.438	11.8	A	0.9691
1543	6.48	21.43	A	0.9691
1541	6.49	70.4	A	0.9691
1529	6.539	0.9591	A	0.9691
1504	6.65	52.02	A	0.9691
1495	6.691	12.08	A	0.9691
1492	6.702	24.95	A	0.9691
1481	6.751	4.689	A	0.9691
1478	6.767	25.66	A	0.9691
1466	6.82	48.72	A	0.9691
1463	6.835	90.2	A	0.9691
1457	6.865	52.43	A	0.9691
1448	6.906	247.2	A	0.9691
1445	6.92	12.49	A	0.9691
1438	6.952	41.7	A	0.9691
1436	6.963	13.66	A	0.9691
1430	6.991	37.12	A	0.9691
1420	7.041	41.64	A	0.9691
1416	7.06	29.52	A	0.9691
1412	7.081	11.17	A	0.9691
1402	7.131	13.16	A	0.9691
1391	7.191	4.716	A	0.9691
1388	7.206	18.68	A	0.9691
1386	7.215	20.72	A	0.9691
1373	7.283	2.35	A	0.9691
1364	7.329	8.524	A	0.9691
1362	7.34	7.622	A	0.9691
1356	7.372	11.13	A	0.9691
1346	7.432	39.7	A	0.9691
1343	7.449	88.15	A	0.9691
1336	7.487	56.95	A	0.9691
1324	7.551	69.34	A	0.9691
1320	7.574	60.99	A	0.9691
1312	7.624	120.9	A	0.9691
1310	7.636	12.65	A	0.9691
1298	7.704	52.39	A	0.9691
1295	7.724	40.77	A	0.9691
1285	7.783	120.9	A	0.9691
1276	7.836	40.44	A	0.9691
1267	7.89	4.038	A	0.9691
1259	7.945	18.54	A	0.9691
1257	7.954	4.465	A	0.9691
1245	8.033	31.29	A	0.9691
1210	8.266	4.198	A	0.9691
1204	8.304	21.44	A	0.9691
1197	8.352	6.626	A	0.9691
1194	8.373	7.389	A	0.9691
1184	8.442	5.511	A	0.9691
1178	8.488	18.49	A	0.9691
1173	8.526	74.87	A	0.9691
1163	8.601	89.03	A	0.9691
1159	8.631	87.8	A	0.9691
1150	8.694	53.12	A	0.9691
1146	8.727	35.7	A	0.9691
1137	8.796	21.77	A	0.9691
1115	8.968	97.2	A	0.9691
1112	8.991	2.441	A	0.9691
1100	9.088	6.494	A	0.9691
1087	9.203	40.33	A	0.9691
1074	9.313	156.3	A	0.9794
1054	9.486	65.99	A	0.9794
1020	9.807	23.93	A	0.9794
1008	9.922	50.3	A	0.9794
1002	9.983	17.39	A	0.9794
994.1	10.06	17.59	A	0.9794
981.4	10.19	0.2077	A	0.9794
978.7	10.22	9.504	A	0.9794
972.8	10.28	15.12	A	0.9794
967.7	10.33	2.493	A	0.9794
965.2	10.36	0.1921	A	0.9794
958.5	10.43	3.941	A	0.9794
919.8	10.87	73.26	A	0.9794
913.1	10.95	39.78	A	0.9794
906.1	11.04	65.15	A	0.9794
903.8	11.06	9.943	A	0.9794
898.1	11.14	3.635	A	0.9794
888.2	11.26	1.775	A	0.9794
868.9	11.51	17.32	A	0.9794
862.6	11.59	1.312	A	0.9794
850.9	11.75	6.033	A	0.9794
835.4	11.97	0.2095	A	0.9794
829.5	12.06	2.439	A	0.9794
827.6	12.08	0.6588	A	0.9794
820	12.2	1.038	A	0.9794
812.4	12.31	7.76	A	0.9794
800.6	12.49	3.043	A	0.9794
796.2	12.56	13.07	A	0.9794
791.2	12.64	8.505	A	0.9794
789.4	12.67	16.69	A	0.9794
781.9	12.79	16.65	A	0.9794
765.2	13.07	3.773	A	0.9794
750.5	13.33	0.8595	A	0.9794
749.1	13.35	12.92	A	0.9794
745.8	13.41	0.5374	A	0.9794
743.7	13.45	6.119	A	0.9794
740.1	13.51	2.478	A	0.9794
738	13.55	1.161	A	0.9794
735.1	13.6	5.077	A	0.9794
722.5	13.84	3.138	A	0.9794
715.3	13.98	6.556	A	0.9794
710	14.08	7.707	A	0.9794
705.7	14.17	13.36	A	0.9794
697	14.35	7.71	A	0.9794
681.3	14.68	0.8448	A	0.9794
671.1	14.9	12.12	A	0.9794
668.5	14.96	1.358	A	0.9794
662.4	15.1	0.0729	A	0.9794
659.5	15.16	1.78	A	0.9794
651.7	15.35	1.972	A	0.9794
643	15.55	0.1392	A	0.9794
635.4	15.74	2.007	A	0.9794
633.1	15.8	0.932	A	0.9794
625.9	15.98	0.5455	A	0.9794
620.8	16.11	0.5305	A	0.9794
614.5	16.27	0.9849	A	0.9794
604.9	16.53	2.033	A	0.9794
601.3	16.63	1.387	A	0.9794
598.8	16.7	1.805	A	0.9794
595.2	16.8	0.5281	A	0.9794
576.6	17.34	4.555	A	0.9794
572.5	17.47	0.8039	A	0.9794
566.3	17.66	0.8618	A	0.9794
562.5	17.78	8.344	A	0.9794
560.6	17.84	3.611	A	0.9794
554.1	18.05	0.9029	A	0.9794
542.7	18.43	0.1286	A	0.9794
533	18.76	3.183	A	0.9794
514.9	19.42	0.9735	A	0.9794
513.1	19.49	4.634	A	0.9794
502.1	19.92	13.62	A	0.9794
497.7	20.09	1.147	A	0.9794
488.6	20.47	1.059	A	0.9794
484.1	20.66	0.7101	A	0.9794
475.4	21.03	2.487	A	0.9794
464.9	21.51	1.542	A	0.9794
436.3	22.92	0.0793	A	0.9794
418.9	23.87	2.184	A	0.9794
416.3	24.02	1.213	A	0.9794
412.5	24.24	1.57	A	0.9794
405.2	24.68	0.4282	A	0.9794
403.3	24.79	0.4625	A	0.9794
389.3	25.69	0.1879	A	0.9794
374.4	26.71	2.928	A	0.9794
369.6	27.05	2.599	A	0.9794
364.5	27.44	0.7705	A	0.9794
362.7	27.57	4.129	A	0.9794
356	28.09	3.124	A	0.9794
350.8	28.5	0.6399	A	0.9794
332.1	30.11	0.4381	A	0.9794
300.2	33.31	2.332	A	0.9794
291.6	34.29	11.39	A	0.9794
285.2	35.07	9.964	A	0.9794
277.5	36.03	1.21	A	0.9794
268.7	37.21	0.5466	A	0.9794
265.2	37.71	1.657	A	0.9794
256.9	38.92	0.9369	A	0.9794
251.2	39.81	3.721	A	0.9794
237.3	42.14	1.564	A	0.9794
216.2	46.25	0.1613	A	0.9794
191.4	52.24	0.4969	A	0.9794
175.8	56.87	0.1936	A	0.9794
157	63.7	0.1966	A	0.9794
146.2	68.4	1.368	A	0.9794
126.1	79.32	0.0376	A	0.9794
107.6	92.91	2.044	A	0.9794
96.94	103.2	2.319	A	0.9794
57.27	174.6	0.1629	A	0.9794
53.47	187	0.1927	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