NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1922	5.203	1.56	A₁	0.9097
1769	5.652	0.0731	B₂	0.9097
1764	5.668	21.1	A₁	0.9097
1680	5.954	20.2	A₁	0.9523
1642	6.088	10.1	B₂	0.9097
1484	6.737	66.9	B₂	0.9523
1411	7.086	0.315	A₁	0.9523
1389	7.2	2.68	A₁	0.9523
1339	7.467	19.8	B₂	0.9523
1198	8.346	0.266	B₂	0.9523
1189	8.407	31.6	A₁	0.9523
984	10.16	61.4	A₁	0.9563
941.1	10.63	66.8	B₂	0.9563
841.8	11.88	6.74	A₁	0.9563
771.5	12.96	6.1	B₂	0.9563
697.5	14.34	0	A₂	0.9563
622.6	16.06	0.006	B₁	0.9563
616.3	16.23	0.0114	A₁	0.9563
614.3	16.28	51.7	B₂	0.9563
576.3	17.35	0.0732	B₂	0.9563
530	18.87	71.4	B₂	0.9563
528.3	18.93	0	A₂	0.9563
522.9	19.12	9.79	A₁	0.9563
495.8	20.17	0.217	B₁	0.9563
459.5	21.76	0	A₂	0.9563
442.4	22.6	99.2	A₁	0.9563
424.9	23.53	9.23	B₂	0.9563
405.6	24.66	50.4	A₁	0.9563
386.5	25.87	68.2	B₂	0.9563
367.1	27.24	0.264	B₁	0.9563
361.7	27.65	0	A₂	0.9563
285.7	35	0	A₂	0.9563
275.4	36.32	0.271	B₁	0.9563
233.7	42.78	0.764	A₁	0.9563
144.3	69.31	0	A₂	0.9563
107.4	93.07	0.0289	B₁	0.9563

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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