NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1844	5.424	1.06	A₁	0.9097
1811	5.522	29.5	B₂	0.9097
1524	6.563	12.8	A₁	0.9523
1506	6.639	0.0004	B₂	0.9523
1438	6.953	0.0025	A₁	0.9523
1436	6.964	21.4	B₂	0.9523
1424	7.024	4.14	B₂	0.9523
1421	7.039	12.2	A₁	0.9523
1370	7.297	51	B₂	0.9523
1334	7.494	11.8	A₁	0.9523
1283	7.793	0.466	A₁	0.9523
1251	7.995	70.5	B₂	0.9523
1236	8.092	1.09	B₂	0.9523
1230	8.129	26.9	A₁	0.9523
1177	8.494	6.35	A₁	0.9523
1153	8.675	0.105	B₂	0.9523
1039	9.625	5.33	B₂	0.9563
1016	9.84	2.38	A₁	0.9563
911.5	10.97	16.9	A₁	0.9563
863.2	11.58	3.47	B₂	0.9563
834.1	11.99	6.14	A₁	0.9563
775.7	12.89	53.9	B₂	0.9563
747.5	13.38	0.287	B₁	0.9563
722.2	13.85	0	A₂	0.9563
660.7	15.14	5.54	A₁	0.9563
645.6	15.49	2	B₂	0.9563
635.2	15.74	7.93	A₁	0.9563
626.5	15.96	1.56	B₁	0.9563
586	17.06	0	A₂	0.9563
557.4	17.94	7.51	A₁	0.9563
547.6	18.26	7.23	B₂	0.9563
535.1	18.69	47.8	B₂	0.9563
526.5	18.99	0.701	B₁	0.9563
516.6	19.36	32.5	A₁	0.9563
484.7	20.63	0	A₂	0.9563
480.7	20.8	0.217	B₁	0.9563
452.9	22.08	0	A₂	0.9563
447.5	22.35	0.49	B₁	0.9563
439.2	22.77	2.12	B₂	0.9563
431.5	23.17	2.1	B₂	0.9563
428.8	23.32	1.55	A₁	0.9563
338.5	29.54	0.186	B₁	0.9563
325.7	30.71	0	A₂	0.9563
289.4	34.56	0	A₂	0.9563
288.1	34.71	0.537	A₁	0.9563
209.6	47.7	0.0058	B₁	0.9563
135.3	73.94	0	A₂	0.9563
74.06	135	0.0253	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