NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.243	36.32	A₁	0.9595
3080	3.247	35.6	A₁	0.9595
3079	3.248	67.73	B₂	0.9595
3069	3.258	29.85	B₂	0.9595
3064	3.263	31.9	A₁	0.9595
3063	3.264	0.709	B₂	0.9595
3058	3.27	5.125	A₁	0.9595
3053	3.276	0.5073	A₁	0.9595
3052	3.276	0.0821	B₂	0.9595
3051	3.277	3.046	B₂	0.9595
1597	6.26	0.002	B₂	0.9523
1587	6.3	0.9267	B₂	0.9523
1587	6.302	0.0005	A₁	0.9523
1580	6.329	1.498	A₁	0.9523
1557	6.423	0.2611	A₁	0.9523
1472	6.793	4.198	B₂	0.9523
1461	6.843	1.166	B₂	0.9523
1439	6.947	54.5	A₁	0.9523
1429	6.999	15.44	B₂	0.9523
1417	7.058	21.76	A₁	0.9523
1402	7.134	2.291	A₁	0.9523
1360	7.35	0.0206	A₁	0.9523
1355	7.377	0.4048	B₂	0.9523
1307	7.652	0.2255	A₁	0.9523
1292	7.739	0.6751	B₂	0.9523
1255	7.968	0.0083	A₁	0.9523
1224	8.168	1.633	B₂	0.9523
1199	8.34	1.111	B₂	0.9523
1186	8.433	2.213	A₁	0.9523
1169	8.557	0.739	A₁	0.9523
1168	8.565	0.05	B₂	0.9523
1139	8.781	7.938	B₂	0.9523
1087	9.201	3.069	A₁	0.9523
1079	9.27	0.0952	B₂	0.9523
1034	9.667	4.546	A₁	0.9563
1016	9.841	1.285	A₁	0.9563
1012	9.878	0.4303	B₂	0.9563
979.4	10.21	0	A₂	0.9563
977.9	10.23	1.274	B₁	0.9563
977	10.24	0.2601	B₂	0.9563
968.9	10.32	0	A₂	0.9563
935.4	10.69	1.335	B₁	0.9563
911.6	10.97	0.0259	B₁	0.9563
903.8	11.06	0	A₂	0.9563
880.9	11.35	0.4953	A₁	0.9563
871.9	11.47	0	A₂	0.9563
826.6	12.1	26.99	B₁	0.9563
801.9	12.47	0.6702	A₁	0.9563
779	12.84	0	A₂	0.9563
773.5	12.93	96.12	B₁	0.9563
763.2	13.1	1.504	B₂	0.9563
745.1	13.42	22.45	B₁	0.9563
736.3	13.58	0	A₂	0.9563
671.4	14.89	1.331	A₁	0.9563
640.6	15.61	0	A₂	0.9563
622.7	16.06	0.0175	B₂	0.9563
616.7	16.21	12.26	B₁	0.9563
566	17.67	0	A₂	0.9563
561.7	17.8	0.2189	B₂	0.9563
561.1	17.82	2.404	A₁	0.9563
482	20.75	1.637	A₁	0.9563
469.5	21.3	0.6069	B₂	0.9563
460.4	21.72	0.0695	B₁	0.9563
429	23.31	0.6913	B₁	0.9563
427.5	23.39	0	A₂	0.9563
347.8	28.75	0.1274	A₁	0.9563
293	34.14	0.3537	B₁	0.9563
252.6	39.58	0	A₂	0.9563
201.6	49.6	0.1132	B₂	0.9563
164.6	60.76	2.307	B₁	0.9563
121.3	82.41	0	A₂	0.9563
100.1	99.85	2.075	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS