NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3099	3.226	16.3	A	0.9595
3095	3.231	1.57	A	0.9595
3081	3.246	12	A	0.9595
3067	3.261	3.88	A	0.9595
2996	3.338	17.1	A	0.9595
2995	3.339	7.16	A	0.9595
2908	3.438	17.2	A	0.9595
2898	3.451	0.0158	A	0.9595
1635	6.116	212	A	0.9523
1627	6.146	15.7	A	0.9523
1567	6.381	96.9	A	0.9523
1547	6.465	0.0248	A	0.9523
1461	6.845	0.791	A	0.9523
1448	6.906	8.76	A	0.9523
1447	6.912	13.3	A	0.9523
1441	6.942	3	A	0.9523
1330	7.516	1.99	A	0.9523
1315	7.603	0.479	A	0.9523
1287	7.77	0.0083	A	0.9523
1276	7.838	13.5	A	0.9523
1273	7.857	188	A	0.9523
1218	8.21	3.08	A	0.9523
1181	8.47	75.9	A	0.9523
1165	8.582	59.4	A	0.9523
1149	8.7	3.67	A	0.9523
1100	9.091	0.739	A	0.9523
1060	9.438	13.5	A	0.9523
1051	9.518	0.381	A	0.9563
1027	9.735	0.236	A	0.9563
1014	9.858	4.94	A	0.9563
1008	9.92	3.18	A	0.9563
987.6	10.13	2.19	A	0.9563
944.9	10.58	49.3	A	0.9563
904.8	11.05	0.114	A	0.9563
829	12.06	0.858	A	0.9563
784.2	12.75	31.8	A	0.9563
770.9	12.97	7.46	A	0.9563
762.5	13.11	0.867	A	0.9563
711.2	14.06	31.5	A	0.9563
684	14.62	0.39	A	0.9563
609.9	16.39	0.657	A	0.9563
572.7	17.46	2.77	A	0.9563
540.1	18.51	13.5	A	0.9563
534.7	18.7	4.26	A	0.9563
464.2	21.54	0.308	A	0.9563
436	22.94	1.75	A	0.9563
398.9	25.07	10.7	A	0.9563
390.1	25.64	1.27	A	0.9563
360.5	27.74	9.41	A	0.9563
263.9	37.89	1.11	A	0.9563
179.3	55.76	0.185	A	0.9563
163.4	61.22	3.03	A	0.9563
122.1	81.93	0.0117	A	0.9563
68.81	145.3	11.9	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