NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3089	3.238	30.3	A'	0.9597
3079	3.248	54.6	A'	0.9597
3078	3.249	5.05	A'	0.9597
3077	3.25	32.6	A'	0.9597
3077	3.25	50.4	A'	0.9597
3069	3.259	14.2	A'	0.9597
3067	3.26	11.9	A'	0.9597
3066	3.261	40.5	A'	0.9597
3066	3.261	46.8	A'	0.9597
3066	3.262	11.3	A'	0.9597
3062	3.266	0.776	A'	0.9597
3061	3.267	10	A'	0.9597
3060	3.268	8.08	A'	0.9597
3053	3.275	3.22	A'	0.9597
3051	3.278	4.46	A'	0.9597
3049	3.28	6.14	A'	0.9597
3049	3.28	0.907	A'	0.9597
3048	3.281	0.0664	A'	0.9597
3047	3.281	0.785	A'	0.9597
3045	3.284	9.11	A'	0.9597
1633	6.124	1.8	A'	0.9691
1625	6.156	2.39	A'	0.9691
1623	6.161	0.406	A'	0.9691
1622	6.166	0.467	A'	0.9691
1616	6.188	0.393	A'	0.9691
1613	6.201	0.62	A'	0.9691
1602	6.242	0.904	A'	0.9691
1590	6.29	0.314	A'	0.9691
1563	6.4	0.672	A'	0.9691
1561	6.407	1.09	A'	0.9691
1528	6.544	0.391	A'	0.9691
1516	6.597	35.6	A'	0.9691
1507	6.636	0.696	A'	0.9691
1483	6.741	3.39	A'	0.9691
1467	6.816	4.48	A'	0.9691
1458	6.86	0.858	A'	0.9691
1450	6.897	43.5	A'	0.9691
1441	6.941	6.59	A'	0.9691
1434	6.973	0.415	A'	0.9691
1431	6.986	0.319	A'	0.9691
1421	7.037	1.56	A'	0.9691
1416	7.06	2.69	A'	0.9691
1388	7.203	0.0236	A'	0.9691
1377	7.26	0.473	A'	0.9691
1374	7.28	1.39	A'	0.9691
1355	7.38	4.34	A'	0.9691
1346	7.432	2.3	A'	0.9691
1337	7.48	5.17	A'	0.9691
1330	7.519	10.8	A'	0.9691
1322	7.562	3.24	A'	0.9691
1296	7.715	0.0035	A'	0.9691
1291	7.745	0.685	A'	0.9691
1283	7.797	0.881	A'	0.9691
1277	7.829	2.4	A'	0.9691
1267	7.89	1.09	A'	0.9691
1257	7.958	2.49	A'	0.9691
1239	8.069	0.0025	A'	0.9691
1215	8.227	6.46	A'	0.9691
1213	8.245	1.37	A'	0.9691
1209	8.272	3.74	A'	0.9691
1207	8.283	7.19	A'	0.9691
1195	8.368	1.88	A'	0.9691
1190	8.4	1.07	A'	0.9691
1183	8.451	1.34	A'	0.9691
1171	8.536	1.95	A'	0.9691
1161	8.614	0.579	A'	0.9691
1150	8.695	0.916	A'	0.9691
1147	8.716	0.44	A'	0.9691
1139	8.779	3.9	A'	0.9691
1126	8.878	0.262	A'	0.9691
1105	9.047	0.781	A'	0.9691
1092	9.156	0.221	A'	0.9691
1050	9.522	3.54	A'	0.9794
1029	9.721	2.69	A'	0.9794
1023	9.772	1.75	A'	0.9794
970.6	10.3	0.103	A'	0.9794
968.8	10.32	0.0047	A"	0.9794
965.3	10.36	0.0053	A"	0.9794
957.8	10.44	0.0308	A"	0.9794
955	10.47	0.0001	A"	0.9794
952.3	10.5	0.0015	A"	0.9794
937.6	10.67	4.1	A"	0.9794
925.6	10.8	4.81	A"	0.9794
920.4	10.86	0.162	A'	0.9794
896.1	11.16	4.74	A"	0.9794
892.5	11.2	0.387	A'	0.9794
885.4	11.29	5	A"	0.9794
882.2	11.34	112	A"	0.9794
876	11.42	3.61	A'	0.9794
872.7	11.46	2.2	A"	0.9794
867.1	11.53	1.8	A"	0.9794
862.9	11.59	1.65	A"	0.9794
851.5	11.74	4.89	A"	0.9794
843.3	11.86	0.598	A"	0.9794
842.6	11.87	20.9	A'	0.9794
833.3	12	2.01	A'	0.9794
808.3	12.37	13.1	A"	0.9794
801.6	12.48	4.86	A"	0.9794
795.5	12.57	7.05	A"	0.9794
787.9	12.69	0.293	A'	0.9794
779.2	12.83	0.105	A"	0.9794
772.6	12.94	0.0522	A"	0.9794
767.9	13.02	6.93	A"	0.9794
759.1	13.17	1.87	A'	0.9794
756.2	13.22	0.046	A'	0.9794
755.1	13.24	0.0059	A"	0.9794
744.4	13.43	0.0076	A"	0.9794
743.2	13.46	53.2	A"	0.9794
739.6	13.52	0.18	A'	0.9794
727.4	13.75	0.787	A'	0.9794
701.9	14.25	0.978	A"	0.9794
668.6	14.96	0.119	A"	0.9794
664	15.06	17.4	A'	0.9794
660.1	15.15	4.31	A'	0.9794
639.4	15.64	4.68	A'	0.9794
625	16	3.66	A'	0.9794
621.4	16.09	6.97	A"	0.9794
595.4	16.8	5.98	A'	0.9794
575.6	17.37	1.31	A"	0.9794
551.2	18.14	1.27	A"	0.9794
549.8	18.19	0.253	A'	0.9794
538.1	18.58	0.0499	A"	0.9794
532.9	18.77	1.24	A'	0.9794
529.3	18.89	3.3	A"	0.9794
525.9	19.02	0.914	A'	0.9794
520.4	19.22	0.305	A"	0.9794
502	19.92	0.433	A'	0.9794
472.6	21.16	7.58	A"	0.9794
465.1	21.5	2.07	A'	0.9794
445.6	22.44	0.182	A'	0.9794
436.3	22.92	4.22	A"	0.9794
425.5	23.5	1.72	A"	0.9794
409.4	24.43	1.25	A'	0.9794
408.7	24.47	0.157	A"	0.9794
401.4	24.91	3.42	A'	0.9794
385.1	25.97	0.0054	A"	0.9794
358.5	27.89	0.018	A"	0.9794
351.6	28.44	2.58	A'	0.9794
323.1	30.95	0.057	A'	0.9794
313.2	31.92	0.069	A"	0.9794
287.3	34.81	0.054	A"	0.9794
260.6	38.37	0.0539	A"	0.9794
251.2	39.81	1.29	A'	0.9794
228.4	43.78	0.693	A"	0.9794
202.8	49.31	0.255	A"	0.9794
167.4	59.75	1.23	A"	0.9794
162.1	61.69	0.0586	A'	0.9794
147.1	68	0.495	A"	0.9794
123.8	80.75	0.0033	A'	0.9794
113.3	88.26	0.0385	A"	0.9794
95.92	104.3	0.411	A"	0.9794
67.96	147.1	0.0262	A"	0.9794
59.52	168	0.0648	A'	0.9794
53.53	186.8	0.0118	A"	0.9794
27.8	359.7	0.0176	A"	0.9794
17.11	584.6	0.0592	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