NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3503	2.854	35.6	A	0.9595
3419	2.925	1.69	A	0.9595
3115	3.21	5.13	A	0.9595
3090	3.236	18.8	A	0.9595
3072	3.256	11	A	0.9595
3062	3.266	38.9	A	0.9595
3044	3.285	21.4	A	0.9595
3039	3.291	12.4	A	0.9595
2834	3.529	58.5	A	0.9595
1570	6.368	18.2	A	0.9523
1548	6.46	36.5	A	0.9523
1503	6.653	2.94	A	0.9523
1466	6.824	40.5	A	0.9523
1442	6.934	1.7	A	0.9523
1406	7.111	1.27	A	0.9523
1381	7.239	4.96	A	0.9523
1334	7.497	24.4	A	0.9523
1297	7.709	15.9	A	0.9523
1265	7.908	11.4	A	0.9523
1255	7.97	53.6	A	0.9523
1236	8.093	5.35	A	0.9523
1209	8.272	31	A	0.9523
1174	8.516	16.8	A	0.9523
1164	8.595	9.2	A	0.9523
1160	8.617	2.19	A	0.9523
1130	8.846	218	A	0.9523
1077	9.282	4.99	A	0.9523
1059	9.44	4.88	A	0.9523
1004	9.963	27.3	A	0.9563
958.4	10.43	1.35	A	0.9563
954.8	10.47	0.696	A	0.9563
944.6	10.59	3.56	A	0.9563
884.4	11.31	9.64	A	0.9563
859.7	11.63	31	A	0.9563
856.2	11.68	45.5	A	0.9563
822	12.17	4.29	A	0.9563
785.8	12.73	39.7	A	0.9563
771.7	12.96	52.3	A	0.9563
745	13.42	42.1	A	0.9563
696.8	14.35	9.58	A	0.9563
680	14.7	25.5	A	0.9563
604.2	16.55	2.65	A	0.9563
556.8	17.96	2.98	A	0.9563
540.3	18.51	4.32	A	0.9563
509.7	19.62	5.6	A	0.9563
491.4	20.35	2.14	A	0.9563
474.7	21.07	2.77	A	0.9563
445	22.47	4.69	A	0.9563
404.1	24.75	8.02	A	0.9563
359.9	27.79	152	A	0.9563
303.5	32.95	2.18	A	0.9563
253.8	39.41	5.18	A	0.9563
250.9	39.85	3.29	A	0.9563
202.3	49.43	114	A	0.9563
166.2	60.16	25.9	A	0.9563
136.6	73.19	2.96	A	0.9563
41.99	238.1	0.622	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