NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3500	2.857	17.7	A	0.9595
3417	2.927	2.14	A	0.9595
3107	3.219	6.82	A	0.9595
3082	3.244	35	A	0.9595
3077	3.25	13.4	A	0.9595
3068	3.26	14.4	A	0.9595
3054	3.274	1.26	A	0.9595
3029	3.301	28	A	0.9595
2806	3.564	73.4	A	0.9595
1620	6.174	66.5	A	0.9523
1548	6.458	9.69	A	0.9523
1510	6.622	3.07	A	0.9523
1464	6.832	3.5	A	0.9523
1423	7.027	2.54	A	0.9523
1404	7.123	2.67	A	0.9523
1388	7.207	3.96	A	0.9523
1352	7.398	14.3	A	0.9523
1302	7.683	2.49	A	0.9523
1279	7.816	16.7	A	0.9523
1267	7.89	6.62	A	0.9523
1224	8.172	3.45	A	0.9523
1194	8.372	25.3	A	0.9523
1170	8.55	32.7	A	0.9523
1156	8.652	43.5	A	0.9523
1146	8.729	84.7	A	0.9523
1124	8.894	30.6	A	0.9523
1068	9.36	20.7	A	0.9523
1030	9.707	73.4	A	0.9563
1018	9.822	1.82	A	0.9563
980	10.2	0.435	A	0.9563
949.7	10.53	3.12	A	0.9563
917.1	10.9	37.3	A	0.9563
867	11.53	41.6	A	0.9563
861.4	11.61	8.04	A	0.9563
851.5	11.74	99.7	A	0.9563
810	12.35	29.2	A	0.9563
775	12.9	12.7	A	0.9563
756.4	13.22	44.2	A	0.9563
744.9	13.43	8.62	A	0.9563
714.7	13.99	13.4	A	0.9563
680.4	14.7	1.42	A	0.9563
609	16.42	2.82	A	0.9563
578.4	17.29	14.2	A	0.9563
524.9	19.05	10.6	A	0.9563
495.5	20.18	8.87	A	0.9563
480.3	20.82	0.402	A	0.9563
465.4	21.48	1.04	A	0.9563
424.2	23.57	15.9	A	0.9563
407.7	24.53	9.1	A	0.9563
381.6	26.21	133	A	0.9563
331.2	30.19	15.7	A	0.9563
274.6	36.42	5.14	A	0.9563
225.8	44.28	30.5	A	0.9563
190.9	52.4	119	A	0.9563
152	65.77	0.823	A	0.9563
148.7	67.25	4.81	A	0.9563
62.51	160	1.4	A	0.9563

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:

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