NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3119	3.206	12.7	A'	0.9597
3099	3.227	21.9	A'	0.9597
3092	3.234	4.84	A'	0.9597
3088	3.238	28.6	A'	0.9597
3084	3.242	22.1	A'	0.9597
3077	3.25	37	A'	0.9597
3075	3.252	48.6	A'	0.9597
3075	3.253	2.25	A'	0.9597
3068	3.26	14.5	A'	0.9597
3067	3.26	53.8	A'	0.9597
3066	3.262	33.6	A'	0.9597
3060	3.268	5.09	A'	0.9597
3060	3.268	9.23	A'	0.9597
3055	3.273	16.2	A'	0.9597
3054	3.275	6.45	A'	0.9597
3051	3.278	3.73	A'	0.9597
3051	3.278	4.97	A'	0.9597
3048	3.281	5.99	A'	0.9597
3047	3.282	0.746	A'	0.9597
3045	3.284	7.38	A'	0.9597
1629	6.138	1.98	A'	0.9691
1625	6.156	2.73	A'	0.9691
1622	6.166	1.39	A'	0.9691
1619	6.175	1.28	A'	0.9691
1614	6.196	0.575	A'	0.9691
1609	6.216	4.47	A'	0.9691
1600	6.249	0.13	A'	0.9691
1590	6.288	3.95	A'	0.9691
1561	6.406	0.0899	A'	0.9691
1558	6.418	6.46	A'	0.9691
1547	6.463	0.797	A'	0.9691
1510	6.621	11.1	A'	0.9691
1503	6.653	17.4	A'	0.9691
1485	6.735	4.33	A'	0.9691
1471	6.797	1.77	A'	0.9691
1466	6.823	12.3	A'	0.9691
1451	6.892	1.07	A'	0.9691
1441	6.938	17.3	A'	0.9691
1434	6.975	5.03	A'	0.9691
1428	7.002	0.852	A'	0.9691
1422	7.03	0.0241	A'	0.9691
1421	7.037	4.12	A'	0.9691
1390	7.193	0.361	A'	0.9691
1376	7.268	0.763	A'	0.9691
1361	7.35	4.41	A'	0.9691
1355	7.378	2.13	A'	0.9691
1353	7.393	4.93	A'	0.9691
1334	7.497	1.96	A'	0.9691
1332	7.506	3.45	A'	0.9691
1311	7.626	0.069	A'	0.9691
1291	7.747	0.112	A'	0.9691
1286	7.776	1.4	A'	0.9691
1285	7.781	1.39	A'	0.9691
1281	7.808	2.17	A'	0.9691
1265	7.907	0.206	A'	0.9691
1253	7.981	0.996	A'	0.9691
1234	8.102	8.27	A'	0.9691
1224	8.173	1.59	A'	0.9691
1215	8.229	1.72	A'	0.9691
1210	8.265	13.2	A'	0.9691
1203	8.313	7.01	A'	0.9691
1200	8.332	0.129	A'	0.9691
1185	8.439	0.458	A'	0.9691
1170	8.544	5.76	A'	0.9691
1167	8.569	1.51	A'	0.9691
1161	8.611	0.0701	A'	0.9691
1159	8.628	0.0158	A'	0.9691
1148	8.709	0.839	A'	0.9691
1146	8.724	0.141	A'	0.9691
1104	9.061	0.454	A'	0.9691
1101	9.08	1.21	A'	0.9691
1083	9.23	0.507	A'	0.9691
1053	9.496	3.32	A'	0.9794
1051	9.518	3.44	A'	0.9794
1031	9.699	1.36	A'	0.9794
975.6	10.25	0.602	A'	0.9794
965.3	10.36	0.0044	A"	0.9794
965.2	10.36	0.0123	A"	0.9794
956.8	10.45	2.43	A'	0.9794
953.7	10.49	0.0568	A"	0.9794
953.4	10.49	0.0011	A"	0.9794
940.2	10.64	0.0003	A"	0.9794
932.6	10.72	0.494	A"	0.9794
924.9	10.81	5.95	A"	0.9794
923.3	10.83	2.25	A"	0.9794
898.3	11.13	7.67	A'	0.9794
889.1	11.25	28.8	A"	0.9794
877.2	11.4	1.92	A"	0.9794
875.4	11.42	4.29	A'	0.9794
865.2	11.56	32.5	A"	0.9794
864.1	11.57	1.27	A'	0.9794
863.2	11.58	0.0293	A"	0.9794
860.2	11.63	29.9	A"	0.9794
844	11.85	0.0787	A'	0.9794
840.3	11.9	18.3	A"	0.9794
815	12.27	3.36	A"	0.9794
811.1	12.33	5.41	A"	0.9794
799.5	12.51	23.1	A"	0.9794
799.1	12.51	13.5	A"	0.9794
784.1	12.75	0.0602	A"	0.9794
776.8	12.87	0.544	A"	0.9794
770.2	12.98	1.78	A'	0.9794
765.5	13.06	9.23	A"	0.9794
762.7	13.11	6.2	A'	0.9794
744.2	13.44	13.8	A"	0.9794
743	13.46	31.2	A"	0.9794
741.7	13.48	7.94	A'	0.9794
729.5	13.71	0.703	A'	0.9794
719.6	13.9	5.55	A"	0.9794
718.8	13.91	1.24	A'	0.9794
703.2	14.22	9.58	A'	0.9794
696.5	14.36	6.15	A"	0.9794
675.8	14.8	1.31	A"	0.9794
669.6	14.93	5.77	A'	0.9794
632.9	15.8	10.4	A'	0.9794
609.9	16.4	0.0564	A"	0.9794
596.6	16.76	6.78	A'	0.9794
589.1	16.97	1.03	A"	0.9794
561.6	17.81	0.777	A'	0.9794
552.5	18.1	0.145	A"	0.9794
543.2	18.41	0.718	A'	0.9794
537.6	18.6	4.07	A"	0.9794
530.5	18.85	1.37	A"	0.9794
521.8	19.17	0.0947	A"	0.9794
521.2	19.19	0.965	A'	0.9794
518.4	19.29	11.6	A'	0.9794
506.9	19.73	1.32	A'	0.9794
486.6	20.55	2.02	A'	0.9794
483	20.7	0.234	A"	0.9794
457.9	21.84	0.138	A'	0.9794
438.2	22.82	6.15	A"	0.9794
424.2	23.57	2.32	A"	0.9794
419.9	23.81	0.273	A'	0.9794
412.7	24.23	0.537	A"	0.9794
410	24.39	5.92	A'	0.9794
388.9	25.71	0.18	A"	0.9794
367	27.25	3.06	A'	0.9794
343.8	29.09	0.344	A"	0.9794
320.3	31.22	0.199	A'	0.9794
304.6	32.83	0.496	A"	0.9794
285.1	35.07	0.481	A"	0.9794
253.3	39.48	1.92	A"	0.9794
239.8	41.71	0.521	A'	0.9794
225.8	44.29	0.1	A"	0.9794
180.7	55.33	0.545	A"	0.9794
174.7	57.26	0.0608	A'	0.9794
153.3	65.21	1.11	A"	0.9794
146.1	68.46	0.0124	A"	0.9794
129.8	77.04	0.0203	A'	0.9794
116.3	85.99	0.231	A"	0.9794
86.56	115.5	0.333	A"	0.9794
64.85	154.2	0.0165	A"	0.9794
61.19	163.4	0.094	A'	0.9794
49.73	201.1	0.0113	A"	0.9794
25.54	391.5	0.0294	A"	0.9794
18	555.7	0.0426	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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