NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1813	5.515	11.6	B	0.9097
1812	5.52	0.0721	A	0.9097
1590	6.29	0.122	A	0.9691
1571	6.365	8.09	B	0.9691
1551	6.446	5.67	B	0.9691
1549	6.455	0.0049	A	0.9691
1490	6.71	1.36	A	0.9691
1473	6.789	3.74	B	0.9691
1454	6.875	1.82	A	0.9691
1441	6.938	0.0008	A	0.9691
1441	6.939	123	B	0.9691
1410	7.093	1.53	B	0.9691
1396	7.165	10.2	B	0.9691
1382	7.238	0.144	A	0.9691
1332	7.508	25.3	B	0.9691
1325	7.55	0.0779	A	0.9691
1299	7.697	29.1	B	0.9691
1288	7.765	1.38	A	0.9691
1275	7.845	93	B	0.9691
1268	7.885	3.66	A	0.9691
1232	8.115	11.9	B	0.9691
1226	8.16	0.0061	A	0.9691
1216	8.225	16.9	B	0.9691
1197	8.355	4.06	A	0.9691
1142	8.757	0.0467	A	0.9691
1133	8.824	20.3	B	0.9691
1088	9.194	0.0219	A	0.9794
1088	9.194	4.82	B	0.9691
1049	9.532	6.37	B	0.9794
998.2	10.02	0.108	A	0.9794
963.3	10.38	22.3	B	0.9794
895.7	11.16	0.0411	A	0.9794
840.5	11.9	0.0195	A	0.9794
829.1	12.06	20.3	B	0.9794
779.2	12.83	0.174	A	0.9794
768.3	13.02	11.1	B	0.9794
743.9	13.44	16.3	B	0.9794
727.6	13.74	20.3	B	0.9794
723.9	13.81	0.201	A	0.9794
706.9	14.15	19.7	B	0.9794
695.5	14.38	0.25	A	0.9794
680.8	14.69	2	A	0.9794
674.3	14.83	0.587	A	0.9794
621.6	16.09	0.521	B	0.9794
607.7	16.46	7.85	B	0.9794
607.3	16.47	0.168	A	0.9794
583.9	17.13	9.99	B	0.9794
579.4	17.26	0.15	A	0.9794
573.4	17.44	1.04	A	0.9794
570.2	17.54	28.9	B	0.9794
553.1	18.08	0.0001	A	0.9794
519.5	19.25	0.369	A	0.9794
518.9	19.27	20.5	B	0.9794
502.6	19.9	0.267	A	0.9794
502	19.92	23.2	B	0.9794
469.9	21.28	9.66	B	0.9794
459.3	21.77	0.101	A	0.9794
443.2	22.56	46.8	B	0.9794
418.7	23.88	11.6	B	0.9794
416.8	23.99	0.0546	A	0.9794
410	24.39	41	B	0.9794
397.2	25.17	0.316	A	0.9794
387.1	25.83	4.98	B	0.9794
378.5	26.42	1.12	B	0.9794
375.3	26.64	0.126	A	0.9794
355.7	28.11	0.141	A	0.9794
353.2	28.31	0.504	A	0.9794
326.2	30.66	0.0605	A	0.9794
323.3	30.94	1.65	B	0.9794
296.8	33.7	0.0019	A	0.9794
283.9	35.23	2.73	B	0.9794
254.7	39.26	0.147	A	0.9794
252.5	39.61	0.44	B	0.9794
206.3	48.48	0.0984	B	0.9794
146.7	68.18	0.0005	A	0.9794
134.4	74.42	0.0206	B	0.9794
122.9	81.4	0.0054	A	0.9794
65.57	152.5	0.123	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