NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3089	3.238	27.9	A'	0.9597
3079	3.248	74.3	A'	0.9597
3077	3.25	38.2	A'	0.9597
3068	3.259	37	A'	0.9597
3067	3.26	38.6	A'	0.9597
3067	3.261	39.3	A'	0.9597
3060	3.268	6.69	A'	0.9597
3054	3.274	8.87	A'	0.9597
3053	3.276	4.34	A'	0.9597
3051	3.278	8.9	A'	0.9597
3051	3.278	62.6	A'	0.9597
3050	3.279	9.84	A'	0.9597
3049	3.279	5.51	A'	0.9597
3049	3.28	1.94	A'	0.9597
3048	3.281	1.15	A'	0.9597
3047	3.282	0.343	A'	0.9597
3046	3.283	3.96	A'	0.9597
3045	3.284	3.12	A'	0.9597
3045	3.284	0.56	A'	0.9597
3044	3.285	0.743	A'	0.9597
1638	6.106	4.61	A'	0.9691
1630	6.135	2.12	A'	0.9691
1622	6.167	1.7	A'	0.9691
1609	6.214	1.73	A'	0.9691
1605	6.232	1.41	A'	0.9691
1585	6.311	0.175	A'	0.9691
1568	6.377	1.42	A'	0.9691
1559	6.415	1.48	A'	0.9691
1544	6.477	0.537	A'	0.9691
1539	6.497	0.0883	A'	0.9691
1526	6.555	0.378	A'	0.9691
1519	6.584	2.12	A'	0.9691
1509	6.625	0.244	A'	0.9691
1492	6.701	7.21	A'	0.9691
1485	6.735	10.1	A'	0.9691
1458	6.858	12.5	A'	0.9691
1452	6.887	1.72	A'	0.9691
1434	6.972	0.955	A'	0.9691
1419	7.048	0.667	A'	0.9691
1416	7.061	3.28	A'	0.9691
1404	7.124	1.75	A'	0.9691
1398	7.152	0.869	A'	0.9691
1391	7.189	0.364	A'	0.9691
1387	7.208	0.167	A'	0.9691
1374	7.278	0.291	A'	0.9691
1371	7.295	0.408	A'	0.9691
1332	7.51	2.39	A'	0.9691
1323	7.558	9.37	A'	0.9691
1321	7.57	0.748	A'	0.9691
1307	7.653	5.11	A'	0.9691
1295	7.719	20.2	A'	0.9691
1284	7.786	16	A'	0.9691
1280	7.812	8.39	A'	0.9691
1268	7.886	0.292	A'	0.9691
1267	7.891	0.27	A'	0.9691
1263	7.917	0.217	A'	0.9691
1250	8.003	0.174	A'	0.9691
1248	8.013	2.44	A'	0.9691
1225	8.161	1.42	A'	0.9691
1215	8.232	1.2	A'	0.9691
1205	8.3	0.912	A'	0.9691
1196	8.363	0.69	A'	0.9691
1186	8.434	0.905	A'	0.9691
1178	8.488	0.226	A'	0.9691
1173	8.522	0.0938	A'	0.9691
1173	8.527	0.0675	A'	0.9691
1162	8.608	0.838	A'	0.9691
1158	8.639	0.0509	A'	0.9691
1145	8.735	1.18	A'	0.9691
1122	8.911	3.47	A'	0.9691
1103	9.063	1.08	A'	0.9691
1099	9.103	1.18	A'	0.9691
1054	9.487	2.74	A'	0.9794
1004	9.956	2.64	A'	0.9794
981.5	10.19	2.02	A'	0.9794
969.7	10.31	0	A"	0.9794
965.4	10.36	0.0052	A"	0.9794
954.7	10.47	0.0489	A"	0.9794
943	10.6	3.42	A"	0.9794
923.3	10.83	8.6	A"	0.9794
910.4	10.98	1.68	A'	0.9794
906.5	11.03	1.02	A"	0.9794
902	11.09	119	A"	0.9794
897.6	11.14	0.813	A"	0.9794
891.4	11.22	0.172	A'	0.9794
886.5	11.28	0.0038	A"	0.9794
881.4	11.35	0.504	A"	0.9794
871.7	11.47	7.26	A'	0.9794
867.3	11.53	5.94	A"	0.9794
862.2	11.6	1.82	A"	0.9794
858.6	11.65	9.16	A"	0.9794
843.4	11.86	0.0114	A"	0.9794
837.2	11.94	0.615	A'	0.9794
831	12.03	0.113	A"	0.9794
830.2	12.05	0.0273	A"	0.9794
829.5	12.06	0.667	A'	0.9794
819	12.21	2.11	A'	0.9794
805	12.42	25.3	A"	0.9794
791.3	12.64	2.98	A"	0.9794
776.1	12.89	1.76	A"	0.9794
770.9	12.97	2.62	A'	0.9794
763.6	13.1	0.0424	A'	0.9794
758.1	13.19	0.0001	A"	0.9794
751.2	13.31	0.0137	A"	0.9794
747.3	13.38	1.18	A'	0.9794
744	13.44	24	A"	0.9794
740.3	13.51	1.77	A"	0.9794
736.5	13.58	27	A"	0.9794
734.5	13.61	5.62	A'	0.9794
721.7	13.86	0.624	A"	0.9794
719.1	13.91	0.358	A'	0.9794
707.7	14.13	2.45	A'	0.9794
692.7	14.44	1	A"	0.9794
663	15.08	1.54	A"	0.9794
635.3	15.74	3.12	A'	0.9794
634.8	15.75	0.175	A'	0.9794
630.2	15.87	0.0513	A'	0.9794
615.1	16.26	4.73	A'	0.9794
582.5	17.17	7.34	A'	0.9794
546.8	18.29	3.3	A"	0.9794
543.5	18.4	2.4	A'	0.9794
530.2	18.86	0.0169	A"	0.9794
526	19.01	0.157	A"	0.9794
511.2	19.56	0.812	A'	0.9794
493.2	20.28	0.654	A'	0.9794
487.5	20.51	0.169	A'	0.9794
468.8	21.33	0.415	A"	0.9794
466.4	21.44	3.44	A"	0.9794
463.1	21.59	0.242	A"	0.9794
462.8	21.61	9.15	A"	0.9794
457.7	21.85	5.13	A"	0.9794
443.2	22.56	0.071	A'	0.9794
438.3	22.81	0.607	A'	0.9794
420.9	23.76	2.01	A"	0.9794
384.6	26	0.0547	A"	0.9794
371.3	26.93	1.27	A'	0.9794
369.2	27.08	0.0177	A"	0.9794
345	28.98	5.28	A'	0.9794
333.5	29.98	0.108	A"	0.9794
301.2	33.2	0.292	A"	0.9794
287.5	34.78	0.261	A'	0.9794
266	37.59	0.349	A"	0.9794
239.8	41.7	0.952	A"	0.9794
211.3	47.33	0.0227	A'	0.9794
194.8	51.34	0.137	A"	0.9794
190.1	52.62	0.354	A"	0.9794
173.8	57.52	0.0063	A'	0.9794
136.2	73.44	0.0015	A"	0.9794
129.6	77.14	0.258	A"	0.9794
122.9	81.34	0.237	A'	0.9794
86.44	115.7	0.202	A"	0.9794
77.05	129.8	0.0076	A"	0.9794
57.03	175.3	0.375	A'	0.9794
48.18	207.5	0.0013	A"	0.9794
34.28	291.7	0.0001	A"	0.9794
17.37	575.6	0.105	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