NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3084	3.243	36.3	A₁	0.9595
3080	3.247	35.6	A₁	0.9595
3079	3.248	67.7	B₂	0.9595
3069	3.258	29.9	B₂	0.9595
3064	3.263	31.9	A₁	0.9595
3063	3.264	0.709	B₂	0.9595
3058	3.27	5.13	A₁	0.9595
3053	3.276	0.507	A₁	0.9595
3052	3.276	0.0821	B₂	0.9595
3051	3.277	3.05	B₂	0.9595
1597	6.26	0.002	B₂	0.9523
1587	6.3	0.927	B₂	0.9523
1587	6.302	0.0005	A₁	0.9523
1580	6.329	1.5	A₁	0.9523
1557	6.423	0.261	A₁	0.9523
1472	6.793	4.2	B₂	0.9523
1461	6.843	1.17	B₂	0.9523
1439	6.947	54.5	A₁	0.9523
1429	6.999	15.4	B₂	0.9523
1417	7.058	21.8	A₁	0.9523
1402	7.134	2.29	A₁	0.9523
1360	7.35	0.0206	A₁	0.9523
1355	7.377	0.405	B₂	0.9523
1307	7.652	0.226	A₁	0.9523
1292	7.739	0.675	B₂	0.9523
1255	7.968	0.0083	A₁	0.9523
1224	8.168	1.63	B₂	0.9523
1199	8.34	1.11	B₂	0.9523
1186	8.433	2.21	A₁	0.9523
1169	8.557	0.739	A₁	0.9523
1168	8.565	0.05	B₂	0.9523
1139	8.781	7.94	B₂	0.9523
1087	9.201	3.07	A₁	0.9523
1079	9.27	0.0952	B₂	0.9523
1034	9.667	4.55	A₁	0.9563
1016	9.841	1.29	A₁	0.9563
1012	9.878	0.43	B₂	0.9563
979.4	10.21	0	A₂	0.9563
977.9	10.23	1.27	B₁	0.9563
977	10.24	0.26	B₂	0.9563
968.9	10.32	0	A₂	0.9563
935.4	10.69	1.34	B₁	0.9563
911.6	10.97	0.0259	B₁	0.9563
903.8	11.06	0	A₂	0.9563
880.9	11.35	0.495	A₁	0.9563
871.9	11.47	0	A₂	0.9563
826.6	12.1	27	B₁	0.9563
801.9	12.47	0.67	A₁	0.9563
779	12.84	0	A₂	0.9563
773.5	12.93	96.1	B₁	0.9563
763.2	13.1	1.5	B₂	0.9563
745.1	13.42	22.4	B₁	0.9563
736.3	13.58	0	A₂	0.9563
671.4	14.89	1.33	A₁	0.9563
640.6	15.61	0	A₂	0.9563
622.7	16.06	0.0175	B₂	0.9563
616.7	16.21	12.3	B₁	0.9563
566	17.67	0	A₂	0.9563
561.7	17.8	0.219	B₂	0.9563
561.1	17.82	2.4	A₁	0.9563
482	20.75	1.64	A₁	0.9563
469.5	21.3	0.607	B₂	0.9563
460.4	21.72	0.0695	B₁	0.9563
429	23.31	0.691	B₁	0.9563
427.5	23.39	0	A₂	0.9563
347.8	28.75	0.127	A₁	0.9563
293	34.14	0.354	B₁	0.9563
252.6	39.58	0	A₂	0.9563
201.6	49.6	0.113	B₂	0.9563
164.6	60.76	2.31	B₁	0.9563
121.3	82.41	0	A₂	0.9563
100.1	99.85	2.07	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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