NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1907	5.244	1.88	A₁	0.9097
1843	5.427	6.04	B₂	0.9097
1507	6.636	3.73	B₂	0.9523
1493	6.699	56.9	B₂	0.9523
1492	6.702	21.8	A₁	0.9523
1448	6.906	3.47	A₁	0.9523
1445	6.921	8.97	B₂	0.9523
1399	7.148	17.7	B₂	0.9523
1352	7.395	40.6	A₁	0.9523
1308	7.644	3.09	B₂	0.9523
1289	7.758	9.28	A₁	0.9523
1237	8.087	2.51	A₁	0.9523
1211	8.26	0.14	B₂	0.9523
1140	8.775	10.2	A₁	0.9523
1109	9.014	0.514	B₂	0.9523
1090	9.178	0.2	A₁	0.9523
1060	9.437	21	B₂	0.9563
1006	9.942	14	A₁	0.9563
987.1	10.13	13.5	B₂	0.9563
976.5	10.24	0.422	A₁	0.9563
888.6	11.25	11.7	A₁	0.9563
825.4	12.11	0.99	B₂	0.9563
741.6	13.49	0.0225	B₁	0.9563
693.9	14.41	29.3	B₂	0.9563
690.7	14.48	0	A₂	0.9563
690.2	14.49	0.959	A₁	0.9563
635	15.75	0.289	B₁	0.9563
609	16.42	8.79	A₁	0.9563
587.7	17.02	4.76	B₂	0.9563
583.8	17.13	0.0016	B₁	0.9563
571.1	17.51	0.794	A₁	0.9563
527.8	18.95	0	A₂	0.9563
517.9	19.31	3.04	A₁	0.9563
502	19.92	16.7	B₂	0.9563
498.4	20.06	0.0653	B₁	0.9563
484.4	20.65	0	A₂	0.9563
480.6	20.81	26.5	B₂	0.9563
472.5	21.16	28	A₁	0.9563
470.3	21.26	0.275	B₁	0.9563
442.4	22.61	0	A₂	0.9563
430.5	23.23	0.969	B₂	0.9563
385.1	25.96	0.0511	A₁	0.9563
371.6	26.91	3.22	B₂	0.9563
331.4	30.17	0.0177	B₁	0.9563
317.1	31.53	0	A₂	0.9563
316.7	31.57	0.276	A₁	0.9563
286	34.97	0.0291	B₁	0.9563
221.3	45.19	0	A₂	0.9563
196.8	50.81	0.0007	B₁	0.9563
101.3	98.68	0.0064	B₁	0.9563
98.73	101.3	0	A₂	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