NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3104	3.221	18.4	A₁	0.9597
3103	3.223	43.1	B₂	0.9597
3088	3.239	3.16	A₁	0.9597
3085	3.241	0.519	B₂	0.9597
3073	3.255	1.67	A₁	0.9597
3070	3.258	53.7	B₂	0.9597
3069	3.258	75.5	A₁	0.9597
3067	3.261	7.79	A₁	0.9597
3058	3.27	1.51	B₂	0.9597
3054	3.275	0.421	B₂	0.9597
3053	3.275	3.88	A₁	0.9597
3049	3.28	2.06	B₂	0.9597
1630	6.135	0.533	A₁	0.9691
1615	6.191	0.12	B₂	0.9691
1604	6.233	11.6	B₂	0.9691
1596	6.266	0.489	A₁	0.9691
1584	6.313	2.65	B₂	0.9691
1571	6.366	0.0177	A₁	0.9691
1521	6.575	3.14	A₁	0.9691
1503	6.652	0.157	B₂	0.9691
1475	6.781	0.238	B₂	0.9691
1471	6.796	13.3	A₁	0.9691
1438	6.955	10.9	A₁	0.9691
1427	7.01	0.359	B₂	0.9691
1403	7.129	14.3	B₂	0.9691
1401	7.139	2.34	A₁	0.9691
1361	7.346	0.0556	B₂	0.9691
1331	7.513	0.371	A₁	0.9691
1319	7.582	5.22	A₁	0.9691
1310	7.633	3.05	B₂	0.9691
1301	7.687	1.05	A₁	0.9691
1260	7.938	2.05	B₂	0.9691
1250	8	0.301	A₁	0.9691
1234	8.107	0.197	B₂	0.9691
1212	8.254	0.0758	A₁	0.9691
1196	8.36	1.24	B₂	0.9691
1190	8.401	5.77	A₁	0.9691
1166	8.578	0.195	A₁	0.9691
1150	8.699	1.11	A₁	0.9691
1147	8.72	1.96	B₂	0.9691
1103	9.066	3.39	B₂	0.9691
1087	9.202	0.101	A₁	0.9691
1081	9.251	0.485	B₂	0.9794
1080	9.262	0.747	A₁	0.9794
1050	9.523	3.3	A₁	0.9794
994.3	10.06	0.756	B₂	0.9794
960.6	10.41	0	A₂	0.9794
956.7	10.45	0	A₂	0.9794
947.3	10.56	1.27	B₁	0.9794
942	10.62	0.954	B₂	0.9794
941.4	10.62	0	A₂	0.9794
916.5	10.91	0.0003	B₁	0.9794
882.9	11.33	9.48	B₁	0.9794
876.2	11.41	0	A₂	0.9794
874.9	11.43	0.277	A₁	0.9794
848.2	11.79	0	A₂	0.9794
827.8	12.08	52.2	B₁	0.9794
823	12.15	0	A₂	0.9794
777.2	12.87	0.143	A₁	0.9794
771.7	12.96	1.7	B₂	0.9794
770.1	12.99	3.02	B₁	0.9794
767.2	13.03	0	A₂	0.9794
750.8	13.32	77.4	B₁	0.9794
736.1	13.58	0	A₂	0.9794
709.6	14.09	0.0754	B₂	0.9794
705.5	14.17	3.97	B₁	0.9794
646.4	15.47	3.36	A₁	0.9794
641.6	15.59	0	A₂	0.9794
610.2	16.39	0.0157	B₂	0.9794
577.6	17.31	5.16	B₁	0.9794
562.2	17.79	0	A₂	0.9794
561.7	17.8	0.402	B₂	0.9794
553.8	18.06	5.53	A₁	0.9794
528.8	18.91	0	A₂	0.9794
502.9	19.88	1.1	B₂	0.9794
490.9	20.37	0.419	B₁	0.9794
452	22.13	0.502	A₁	0.9794
429.6	23.28	0.504	B₁	0.9794
424.4	23.56	0	A₂	0.9794
402.6	24.84	0.0014	B₂	0.9794
378.8	26.4	0.756	A₁	0.9794
336.6	29.71	0.236	A₁	0.9794
289.7	34.52	0	A₂	0.9794
277.2	36.07	0.502	B₁	0.9794
252.7	39.58	0.269	B₂	0.9794
220.6	45.33	1.38	B₁	0.9794
157.2	63.59	0	A₂	0.9794
127.3	78.54	2.19	B₁	0.9794
75.6	132.3	0	A₂	0.9794
48.28	207.1	0.004	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