NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3130	3.195	1.71	A₁	0.9597
3128	3.197	6.56	B₂	0.9597
3113	3.212	1.14	A₁	0.9597
3111	3.214	0.338	B₂	0.9597
3107	3.218	0.226	A₁	0.9597
3107	3.219	7.48	B₂	0.9597
3101	3.225	4.11	A₁	0.9597
3096	3.23	0.0018	B₂	0.9597
3096	3.23	1.68	A₁	0.9597
3086	3.24	0.981	A₁	0.9597
3086	3.24	0.0242	B₂	0.9597
3077	3.25	1.64	A₁	0.9597
3074	3.253	0.0142	B₂	0.9597
1580	6.329	105	A₁	0.9691
1569	6.374	264	B₂	0.9691
1561	6.406	33.5	A₁	0.9691
1540	6.493	7.69	A₁	0.9691
1511	6.618	28.5	A₁	0.9691
1508	6.63	59.1	B₂	0.9691
1485	6.736	15.4	A₁	0.9691
1477	6.773	210	B₂	0.9691
1453	6.883	0.198	B₂	0.9691
1440	6.947	87.6	B₂	0.9691
1431	6.988	37.9	B₂	0.9691
1426	7.012	1.12	A₁	0.9691
1413	7.08	8.11	A₁	0.9691
1381	7.243	9.61	A₁	0.9691
1378	7.259	370	B₂	0.9691
1360	7.355	0.0669	A₁	0.9691
1348	7.421	882	B₂	0.9691
1324	7.552	15.4	A₁	0.9691
1317	7.596	344	B₂	0.9691
1311	7.626	45.2	B₂	0.9691
1270	7.875	75.2	B₂	0.9691
1260	7.939	19.3	A₁	0.9691
1230	8.133	722	B₂	0.9691
1227	8.149	1.04	A₁	0.9691
1199	8.34	128	B₂	0.9691
1181	8.467	1.51	A₁	0.9691
1171	8.542	21.3	B₂	0.9691
1140	8.769	27.3	A₁	0.9691
1127	8.873	26.4	B₂	0.9691
1111	8.998	6.09	A₁	0.9691
1084	9.226	11.1	A₁	0.9794
1082	9.245	1.57e+3	B₂	0.9794
1058	9.452	422	B₂	0.9794
1049	9.533	0.566	A₁	0.9794
1021	9.795	2.8e+3	B₂	0.9794
1016	9.847	0.433	B₁	0.9794
1015	9.848	0	A₂	0.9794
993.9	10.06	0.137	B₁	0.9794
984.5	10.16	9.17	A₁	0.9794
983.4	10.17	14.8	B₁	0.9794
976.2	10.24	0	A₂	0.9794
959.8	10.42	7.59	B₁	0.9794
929.2	10.76	0	A₂	0.9794
918.8	10.88	0	A₂	0.9794
882.6	11.33	3.97	A₁	0.9794
876.9	11.4	0.313	B₁	0.9794
870.7	11.48	0	A₂	0.9794
849.2	11.78	162	B₂	0.9794
814.9	12.27	2.14	B₁	0.9794
787.2	12.7	234	B₂	0.9794
781.7	12.79	0.844	A₁	0.9794
768.1	13.02	0	A₂	0.9794
756.6	13.22	132	B₁	0.9794
733.3	13.64	1.76	B₁	0.9794
732.1	13.66	0	A₂	0.9794
709.2	14.1	49.4	B₂	0.9794
695.9	14.37	1.55	B₁	0.9794
649.8	15.39	0.286	A₁	0.9794
614.9	16.26	1.03	A₁	0.9794
586	17.06	0	A₂	0.9794
579.9	17.24	0.0413	B₁	0.9794
555.5	18	408	B₂	0.9794
518.2	19.3	2.54	A₁	0.9794
497.6	20.1	69.2	B₂	0.9794
495	20.2	0	A₂	0.9794
478.8	20.88	0.978	B₁	0.9794
459.7	21.75	793	B₂	0.9794
458.6	21.81	1.11	A₁	0.9794
439	22.78	17.8	B₁	0.9794
414.8	24.11	0	A₂	0.9794
411.2	24.32	0.524	B₁	0.9794
350.9	28.5	0	A₂	0.9794
311.9	32.06	0.476	A₁	0.9794
299.2	33.42	394	B₂	0.9794
255.3	39.16	0.35	B₁	0.9794
255	39.21	1.1e+3	B₂	0.9794
226.3	44.18	6.43	B₁	0.9794
200	49.99	0	A₂	0.9794
184.2	54.28	0.0181	A₁	0.9794
118.6	84.28	0	A₂	0.9794
102.2	97.82	3.1	B₁	0.9794
78.64	127.2	0	A₂	0.9794
45.52	219.7	0.802	B₁	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