NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3071	3.256	0.225	A₁	0.9597
3071	3.257	84.6	B₂	0.9597
3063	3.265	46.5	A₁	0.9597
3058	3.27	1.99	B₂	0.9597
3058	3.27	31.5	A₁	0.9597
3048	3.281	0.0445	A₁	0.9597
3048	3.281	0.0504	B₂	0.9597
3046	3.283	1.47	B₂	0.9597
2953	3.387	11.2	B₁	0.9597
2923	3.421	17	A₁	0.9597
1632	6.128	1.44	A₁	0.9691
1620	6.173	0.195	B₂	0.9691
1598	6.257	0.963	A₁	0.9691
1594	6.274	4.2	B₂	0.9691
1508	6.633	1.57	A₁	0.9691
1493	6.699	1.4	B₂	0.9691
1459	6.854	0.675	A₁	0.9691
1447	6.91	6.43	A₁	0.9691
1433	6.976	4.64	A₁	0.9691
1424	7.022	11.2	B₂	0.9691
1408	7.105	1.45	B₂	0.9691
1359	7.359	0.141	B₂	0.9691
1354	7.385	0.65	A₁	0.9691
1308	7.643	4.03	A₁	0.9691
1259	7.944	0.0031	B₂	0.9691
1218	8.208	0.156	B₂	0.9691
1210	8.263	5	A₁	0.9691
1204	8.305	0.573	A₁	0.9691
1184	8.445	0.0308	B₂	0.9691
1161	8.616	0.131	B₂	0.9691
1157	8.642	0.469	A₁	0.9691
1137	8.792	0.532	A₁	0.9691
1131	8.838	0	A₂	0.9691
1059	9.444	5.41	B₂	0.9794
1036	9.649	0.0137	A₁	0.9794
1017	9.83	0.807	B₂	0.9794
999.6	10	0.29	B₂	0.9794
975	10.26	0.14	A₁	0.9794
955.5	10.47	3.85	B₁	0.9794
954.9	10.47	0	A₂	0.9794
943.2	10.6	0	A₂	0.9794
941	10.63	0.0155	B₁	0.9794
888.2	11.26	0	A₂	0.9794
883.3	11.32	5.67	B₁	0.9794
823.3	12.15	53	B₁	0.9794
822.4	12.16	0	A₂	0.9794
809	12.36	0.394	A₁	0.9794
774.4	12.91	0	A₂	0.9794
770.3	12.98	7.18	B₂	0.9794
754	13.26	32.8	B₁	0.9794
706.4	14.16	9.86	B₁	0.9794
691.7	14.46	0.0006	B₂	0.9794
650.9	15.36	0.92	A₁	0.9794
614.6	16.27	0	A₂	0.9794
587.2	17.03	1.74	A₁	0.9794
564.5	17.71	0	A₂	0.9794
543	18.42	0.0288	B₂	0.9794
516.6	19.36	0.364	B₂	0.9794
500.9	19.96	1.31	B₁	0.9794
482.7	20.72	0.879	B₂	0.9794
472.7	21.15	0.636	B₁	0.9794
433.7	23.06	0.0241	A₁	0.9794
428.2	23.35	0	A₂	0.9794
335	29.85	1.36	A₁	0.9794
287.1	34.83	0	A₂	0.9794
255.7	39.11	1.18	B₁	0.9794
203	49.27	6.07	B₁	0.9794
183.4	54.51	0	A₂	0.9794
97.89	102.2	0.654	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