NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1627	6.147	4.51	A₁	0.9523
1512	6.612	2.49	B₂	0.9523
1502	6.656	0.237	A₁	0.9523
1483	6.743	0.0336	B₂	0.9523
1431	6.99	1.26	B₂	0.9523
1430	6.995	2.29	A₁	0.9523
1418	7.054	10.9	A₁	0.9523
1397	7.159	3.61	B₂	0.9523
1374	7.281	6.87	A₁	0.9523
1319	7.584	0.586	B₂	0.9523
1311	7.629	2.21	A₁	0.9523
1291	7.744	5.56	A₁	0.9523
1285	7.782	3.37	B₂	0.9523
1255	7.965	15.4	A₁	0.9523
1225	8.164	2.22	B₂	0.9523
1190	8.402	0.0792	A₁	0.9523
1188	8.42	3.7	B₂	0.9523
1132	8.833	0.516	B₂	0.9523
1086	9.21	7.47	A₁	0.9523
1080	9.263	0.604	B₂	0.9523
1058	9.45	0.611	A₁	0.9523
1000	9.998	0.0668	B₂	0.9563
913.8	10.94	1.09	A₁	0.9563
860.6	11.62	13	B₂	0.9563
822	12.17	0.0461	A₁	0.9563
807.2	12.39	6.84	B₂	0.9563
762.5	13.12	0.734	B₁	0.9563
718	13.93	0	A₂	0.9563
717.4	13.94	4.22	A₁	0.9563
685.5	14.59	0.309	B₁	0.9563
643.1	15.55	1.26	B₂	0.9563
642.8	15.56	11.6	A₁	0.9563
620.1	16.13	0	A₂	0.9563
613.3	16.3	0.384	A₁	0.9563
580.5	17.23	0.128	B₁	0.9563
572.8	17.46	27.4	A₁	0.9563
553.7	18.06	0.0522	B₂	0.9563
542.8	18.42	0	A₂	0.9563
536.7	18.63	14.6	B₂	0.9563
518.7	19.28	0.329	B₁	0.9563
487.4	20.52	0.0107	B₁	0.9563
482.8	20.71	1.56	A₁	0.9563
476.5	20.99	0	A₂	0.9563
457.9	21.84	0.0248	B₂	0.9563
439.8	22.74	0.314	B₁	0.9563
406.3	24.61	5.26	A₁	0.9563
399.5	25.03	0.712	B₂	0.9563
339.8	29.43	0	A₂	0.9563
320.7	31.18	0.183	B₁	0.9563
312.4	32.01	0.715	B₂	0.9563
300	33.33	0	A₂	0.9563
285.4	35.04	1.97	A₁	0.9563
269.5	37.1	0.0223	B₁	0.9563
233.3	42.87	0	A₂	0.9563
137.9	72.49	0.003	B₁	0.9563
127.5	78.42	0	A₂	0.9563
47.59	210.1	0.0426	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