NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	7.44	A'	0.9597
3085	3.242	11.2	A'	0.9597
3079	3.248	64.6	A'	0.9597
3075	3.252	54.3	A'	0.9597
3069	3.259	2.44	A'	0.9597
3068	3.26	78.3	A'	0.9597
3067	3.26	44.1	A'	0.9597
3067	3.26	18.8	A'	0.9597
3061	3.267	6.28	A'	0.9597
3054	3.274	5.37	A'	0.9597
3051	3.277	1.09	A'	0.9597
3051	3.277	19.2	A'	0.9597
3050	3.279	13.9	A'	0.9597
3050	3.279	0.324	A'	0.9597
3049	3.28	9.8	A'	0.9597
3048	3.281	19	A'	0.9597
3046	3.283	3.5	A'	0.9597
3045	3.284	3.55	A'	0.9597
3045	3.285	8.74	A'	0.9597
3044	3.285	0.447	A'	0.9597
1637	6.107	5.22	A'	0.9691
1632	6.127	3.14	A'	0.9691
1624	6.157	0.489	A'	0.9691
1617	6.185	1.78	A'	0.9691
1614	6.197	1.52	A'	0.9691
1601	6.246	0.126	A'	0.9691
1595	6.27	1.69	A'	0.9691
1564	6.393	0.514	A'	0.9691
1562	6.402	0.448	A'	0.9691
1547	6.466	1.05	A'	0.9691
1533	6.524	2.61	A'	0.9691
1519	6.585	7.51	A'	0.9691
1513	6.61	4.45	A'	0.9691
1493	6.698	23.8	A'	0.9691
1471	6.796	7.25	A'	0.9691
1460	6.848	1.04	A'	0.9691
1443	6.929	17.7	A'	0.9691
1433	6.977	1.13	A'	0.9691
1432	6.982	0.068	A'	0.9691
1420	7.041	0.216	A'	0.9691
1415	7.066	6.14	A'	0.9691
1401	7.135	0.338	A'	0.9691
1398	7.153	1.75	A'	0.9691
1384	7.227	0.983	A'	0.9691
1372	7.289	1.94	A'	0.9691
1361	7.349	1.05	A'	0.9691
1348	7.418	4.13	A'	0.9691
1337	7.481	2.32	A'	0.9691
1333	7.502	7.2	A'	0.9691
1306	7.658	0.407	A'	0.9691
1296	7.715	3.08	A'	0.9691
1285	7.783	1.96	A'	0.9691
1282	7.802	8.56	A'	0.9691
1274	7.85	8.39	A'	0.9691
1267	7.89	1.65	A'	0.9691
1260	7.939	0.462	A'	0.9691
1252	7.989	0.112	A'	0.9691
1227	8.152	6.51	A'	0.9691
1222	8.186	1.42	A'	0.9691
1214	8.235	1.32	A'	0.9691
1205	8.302	1.28	A'	0.9691
1196	8.363	0.902	A'	0.9691
1185	8.436	0.589	A'	0.9691
1178	8.488	2.03	A'	0.9691
1175	8.509	1.75	A'	0.9691
1161	8.611	0.685	A'	0.9691
1160	8.623	0.253	A'	0.9691
1149	8.703	1.26	A'	0.9691
1129	8.857	0.99	A'	0.9691
1126	8.884	0.888	A'	0.9691
1115	8.965	2.94	A'	0.9691
1098	9.111	1.3	A'	0.9691
1050	9.52	4.06	A'	0.9794
1009	9.909	2.36	A'	0.9794
988.4	10.12	0.0301	A'	0.9794
969.5	10.31	0.0001	A"	0.9794
965.1	10.36	0.0053	A"	0.9794
963.1	10.38	5.64	A'	0.9794
960.2	10.42	0.0011	A"	0.9794
951.7	10.51	0.0507	A"	0.9794
941.9	10.62	3.74	A"	0.9794
924.6	10.82	4.78	A"	0.9794
908.2	11.01	0.65	A'	0.9794
905.4	11.04	3.22	A"	0.9794
898.3	11.13	102	A"	0.9794
891.2	11.22	3.49	A"	0.9794
884.7	11.3	7.79	A"	0.9794
878	11.39	2.93	A'	0.9794
868.5	11.51	0.051	A"	0.9794
863.2	11.58	1.13	A'	0.9794
862	11.6	0.151	A"	0.9794
857.7	11.66	2.03	A"	0.9794
843	11.86	7.71	A'	0.9794
841.3	11.89	18.4	A"	0.9794
833.4	12	0.305	A"	0.9794
822.3	12.16	0.526	A"	0.9794
818.5	12.22	0.644	A'	0.9794
810.3	12.34	17.8	A"	0.9794
788.9	12.68	9.17	A"	0.9794
781.3	12.8	0.991	A"	0.9794
772.6	12.94	0.899	A'	0.9794
769.2	13	2.62	A'	0.9794
764.5	13.08	0.6	A"	0.9794
759.7	13.16	0.0239	A"	0.9794
749.3	13.35	3.86	A'	0.9794
744.1	13.44	10.4	A"	0.9794
743.1	13.46	16.6	A"	0.9794
738.7	13.54	26.8	A"	0.9794
731.5	13.67	1.26	A'	0.9794
717.9	13.93	1.54	A'	0.9794
713.6	14.01	2.38	A"	0.9794
695.5	14.38	1.14	A'	0.9794
690.7	14.48	3.74	A"	0.9794
649.4	15.4	1.25	A'	0.9794
633.7	15.78	0.331	A'	0.9794
629.6	15.88	1.39	A"	0.9794
616.7	16.22	6.16	A'	0.9794
584.4	17.11	1.02	A'	0.9794
580.4	17.23	5.47	A'	0.9794
562.8	17.77	1.25	A"	0.9794
542.8	18.42	0.275	A'	0.9794
540.4	18.5	0.655	A"	0.9794
530.5	18.85	0.0352	A"	0.9794
520.7	19.2	0.0035	A"	0.9794
511.1	19.57	0.0026	A'	0.9794
497.7	20.09	7.16	A'	0.9794
494.9	20.21	0.587	A'	0.9794
472.7	21.15	0.0153	A"	0.9794
468.6	21.34	6.73	A"	0.9794
461.1	21.69	7.85	A"	0.9794
459.3	21.77	1.76	A'	0.9794
427.3	23.4	3.97	A"	0.9794
421.4	23.73	1.75	A'	0.9794
417.8	23.93	0.0065	A"	0.9794
386.1	25.9	0.161	A"	0.9794
382.8	26.12	0.085	A'	0.9794
353.8	28.27	0.0681	A"	0.9794
327.1	30.57	3.71	A'	0.9794
325.2	30.75	0.688	A"	0.9794
299.9	33.34	0.0025	A"	0.9794
299.1	33.43	0.0659	A'	0.9794
256.8	38.95	1.57	A"	0.9794
230.8	43.32	0.0168	A'	0.9794
221.9	45.07	0.0285	A"	0.9794
211.9	47.19	0.0001	A"	0.9794
191.6	52.19	0.594	A'	0.9794
168.9	59.22	0.0299	A"	0.9794
140.6	71.11	0.559	A"	0.9794
122.7	81.49	0.409	A'	0.9794
114	87.75	0.0534	A"	0.9794
97.43	102.6	0.0149	A"	0.9794
73.89	135.3	0.366	A"	0.9794
51.06	195.8	0.0445	A'	0.9794
48.4	206.6	0.0474	A"	0.9794
27.05	369.6	0.1	A"	0.9794
23.19	431.2	0.043	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