NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3084	3.243	29.3	A'	0.9595
3077	3.25	21	A'	0.9595
3068	3.259	38.5	A'	0.9595
3057	3.271	4.72	A'	0.9595
3054	3.275	3.8	A'	0.9595
3050	3.279	9.88	A'	0.9595
3048	3.281	0.686	A'	0.9595
1596	6.266	2.89	A'	0.9523
1559	6.415	1.14	A'	0.9523
1533	6.524	3.5	A'	0.9523
1483	6.744	10.1	A'	0.9523
1430	6.991	0.665	A'	0.9523
1423	7.03	3.12	A'	0.9523
1356	7.376	0.583	A'	0.9523
1345	7.437	1.07	A'	0.9523
1300	7.69	1.63	A'	0.9523
1249	8.006	9.39	A'	0.9523
1231	8.12	0.406	A'	0.9523
1183	8.452	0.911	A'	0.9523
1159	8.63	1.3	A'	0.9523
1140	8.774	0.0775	A'	0.9523
1120	8.928	3.38	A'	0.9523
1020	9.805	2.33	A'	0.9563
1011	9.889	5.12	A'	0.9563
988.6	10.12	0.0058	A"	0.9563
958.3	10.43	2.72	A"	0.9563
944.8	10.58	0.555	A"	0.9563
925	10.81	0.35	A'	0.9563
878	11.39	3.88	A"	0.9563
835.4	11.97	30	A"	0.9563
794.3	12.59	54.9	A"	0.9563
783.1	12.77	1.3	A'	0.9563
744.3	13.44	2.59	A"	0.9563
743.9	13.44	0.108	A'	0.9563
732.8	13.65	11.2	A"	0.9563
624.2	16.02	4.09	A'	0.9563
608.5	16.43	0.923	A"	0.9563
513.4	19.48	0.73	A'	0.9563
504.7	19.82	0.116	A'	0.9563
478.1	20.92	0.652	A"	0.9563
465.3	21.49	17.1	A"	0.9563
380.6	26.27	0.723	A"	0.9563
363.3	27.52	0.758	A'	0.9563
189.9	52.67	0.0131	A"	0.9563
172.5	57.97	1.09	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