NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3079	3.247	21.6	A₁	0.9597
3079	3.248	83.4	B₂	0.9597
3078	3.249	2.91	A₁	0.9597
3067	3.26	61.6	A₁	0.9597
3066	3.261	16.7	B₂	0.9597
3066	3.261	25.8	A₁	0.9597
3062	3.266	1.85	B₂	0.9597
3053	3.275	2.07	A₁	0.9597
3053	3.275	2.68	B₂	0.9597
3050	3.279	2.32	B₂	0.9597
3049	3.28	11.2	A₁	0.9597
3049	3.28	0.915	B₂	0.9597
3045	3.284	12.8	A₁	0.9597
3044	3.285	3.94	B₂	0.9597
1634	6.118	0.706	B₂	0.9691
1633	6.123	3.31	A₁	0.9691
1620	6.174	0.0208	A₁	0.9691
1609	6.215	0.666	B₂	0.9691
1589	6.295	2.1	A₁	0.9691
1564	6.392	0.079	B₂	0.9691
1562	6.4	1.72	A₁	0.9691
1510	6.621	27.6	B₂	0.9691
1485	6.733	0.822	A₁	0.9691
1481	6.751	0.0144	B₂	0.9691
1448	6.906	4.81	B₂	0.9691
1443	6.931	0.613	A₁	0.9691
1425	7.017	0.0856	A₁	0.9691
1411	7.087	0.7	B₂	0.9691
1389	7.199	0	A₁	0.9691
1384	7.223	0.976	B₂	0.9691
1371	7.295	5.32	B₂	0.9691
1346	7.43	6.02	A₁	0.9691
1326	7.542	0.621	B₂	0.9691
1324	7.553	0.922	A₁	0.9691
1286	7.775	2.26	A₁	0.9691
1268	7.887	2.4	A₁	0.9691
1266	7.897	3.58	B₂	0.9691
1249	8.005	0.224	B₂	0.9691
1232	8.116	6.74	A₁	0.9691
1215	8.23	1.07	B₂	0.9691
1191	8.397	0.945	A₁	0.9691
1177	8.498	5.14	B₂	0.9691
1174	8.52	0.503	A₁	0.9691
1155	8.661	0.623	B₂	0.9691
1147	8.722	0.0499	A₁	0.9691
1141	8.766	4.85	A₁	0.9691
1129	8.856	0.208	B₂	0.9691
1089	9.181	0	A₁	0.9691
1025	9.759	3.4	B₂	0.9794
1024	9.763	1.21	A₁	0.9794
974.2	10.26	0.421	B₂	0.9794
968.4	10.33	0	A₂	0.9794
968.2	10.33	0.006	B₁	0.9794
960.4	10.41	0	A₂	0.9794
937.5	10.67	8.31	B₁	0.9794
936.4	10.68	0	A₂	0.9794
902.5	11.08	0.317	A₁	0.9794
898.6	11.13	6.65	B₁	0.9794
893.6	11.19	0.81	B₂	0.9794
889.9	11.24	0	A₂	0.9794
880.3	11.36	81.8	B₁	0.9794
859.6	11.63	0	A₂	0.9794
846	11.82	0.464	B₁	0.9794
842.2	11.87	0	A₂	0.9794
841.5	11.88	6.51	B₂	0.9794
802.5	12.46	0.0296	A₁	0.9794
800.2	12.5	0.134	B₁	0.9794
776.1	12.89	0.179	B₂	0.9794
775.6	12.89	0	A₂	0.9794
760	13.16	0.439	B₁	0.9794
750.3	13.33	0	A₂	0.9794
745.5	13.41	0	A₂	0.9794
742.8	13.46	66.2	B₁	0.9794
734.9	13.61	0.43	A₁	0.9794
661.8	15.11	2.89	B₂	0.9794
658.8	15.18	2.88	B₁	0.9794
633.5	15.79	0	A₁	0.9794
623.5	16.04	5.79	B₂	0.9794
615.9	16.24	1.64	A₁	0.9794
558.5	17.91	0	A₂	0.9794
550	18.18	6.43	B₂	0.9794
545.5	18.33	0	A₂	0.9794
527.7	18.95	0.0443	A₁	0.9794
524.4	19.07	0.416	B₁	0.9794
478.8	20.89	15.3	B₁	0.9794
466.4	21.44	0	A₂	0.9794
458.4	21.82	0.0216	B₂	0.9794
410.8	24.34	1.74	B₂	0.9794
409.3	24.43	0.643	B₁	0.9794
396.8	25.2	0	A₂	0.9794
389.5	25.67	0.62	A₁	0.9794
309.1	32.35	0	A₂	0.9794
290.4	34.44	0.304	B₁	0.9794
272.2	36.73	0.82	A₁	0.9794
250.7	39.88	0.508	B₂	0.9794
221.1	45.22	0.147	B₁	0.9794
212.9	46.98	0	A₂	0.9794
126.4	79.13	1	B₁	0.9794
111.6	89.57	0.0866	A₁	0.9794
107.6	92.96	0	A₂	0.9794
49.63	201.5	0	A₂	0.9794
47.59	210.1	0.299	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