NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3136	3.189	2.11	A₁	0.9597
3135	3.19	9.45	B₂	0.9597
3122	3.203	6.1	A₁	0.9597
3115	3.211	0.304	A₁	0.9597
3114	3.211	3.71	B₂	0.9597
3106	3.22	1.98	B₂	0.9597
3100	3.226	0.146	A₁	0.9597
3098	3.228	2.58	B₂	0.9597
3097	3.229	2.36	A₁	0.9597
3087	3.239	1.21	B₂	0.9597
3087	3.239	0.31	A₁	0.9597
3086	3.241	0.0367	B₂	0.9597
1592	6.282	88.7	A₁	0.9691
1591	6.286	11.2	B₂	0.9691
1553	6.441	252	B₂	0.9691
1551	6.449	43.9	A₁	0.9691
1533	6.525	77.7	A₁	0.9691
1517	6.59	0.0219	B₂	0.9691
1487	6.723	14.8	A₁	0.9691
1451	6.89	32.5	A₁	0.9691
1450	6.895	44.8	B₂	0.9691
1431	6.988	39.2	A₁	0.9691
1427	7.007	176	B₂	0.9691
1378	7.258	0.285	B₂	0.9691
1359	7.36	8.49	A₁	0.9691
1340	7.461	1.3	A₁	0.9691
1337	7.48	277	B₂	0.9691
1301	7.687	8.62	A₁	0.9691
1288	7.764	18.5	B₂	0.9691
1269	7.88	3.15	B₂	0.9691
1267	7.89	55.1	A₁	0.9691
1236	8.09	44.4	A₁	0.9691
1190	8.405	2.9	A₁	0.9691
1176	8.503	240	B₂	0.9691
1175	8.51	6.29	A₁	0.9691
1147	8.717	3.52	B₂	0.9691
1105	9.046	6.3	B₂	0.9691
1095	9.136	6.42	A₁	0.9691
1075	9.306	2.15	A₁	0.9794
1074	9.307	0.0505	B₂	0.9794
1058	9.449	9.69	B₂	0.9794
1038	9.634	1.68	A₁	0.9794
994.9	10.05	0	A₂	0.9794
991.6	10.09	0.116	B₂	0.9794
990.5	10.1	0.81	B₁	0.9794
985.1	10.15	0	A₂	0.9794
979.8	10.21	24.2	A₁	0.9794
959.6	10.42	1.06	B₁	0.9794
941.7	10.62	0.0029	B₁	0.9794
940.3	10.63	0	A₂	0.9794
910.6	10.98	145	B₂	0.9794
867.5	11.53	0	A₂	0.9794
861.9	11.6	1.65	B₁	0.9794
850.2	11.76	0	A₂	0.9794
777	12.87	5.54	B₁	0.9794
773.3	12.93	0	A₂	0.9794
768.5	13.01	0.55	A₁	0.9794
748.5	13.36	140	B₁	0.9794
742.7	13.46	0	A₂	0.9794
708	14.12	0	A₂	0.9794
684.3	14.61	9.81	B₁	0.9794
682.1	14.66	3.01	A₁	0.9794
669.1	14.94	238	B₂	0.9794
610.2	16.39	10.4	A₁	0.9794
592.4	16.88	3.35	B₂	0.9794
557	17.95	0.0133	B₂	0.9794
554.3	18.04	0.51	B₂	0.9794
525.7	19.02	0	A₂	0.9794
523.6	19.1	0.703	B₁	0.9794
491.4	20.35	0	A₂	0.9794
420.6	23.78	0.247	B₁	0.9794
416.3	24.02	0.0215	A₁	0.9794
401.9	24.88	3.66	B₁	0.9794
401.4	24.91	0	A₂	0.9794
399.4	25.04	0.567	A₁	0.9794
308.8	32.38	29.3	B₂	0.9794
255.6	39.12	0.325	A₁	0.9794
253.3	39.47	0	A₂	0.9794
244.8	40.84	0.0046	B₁	0.9794
117.7	84.99	4.09	B₁	0.9794
104.7	95.49	173	B₂	0.9794
82.53	121.2	0	A₂	0.9794
50.88	196.5	0.0095	B₁	0.9794
33.68	296.9	0	A₂	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