NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3499	2.858	40	A	0.9595
3419	2.925	4.96	A	0.9595
3090	3.236	5.15	A	0.9595
3078	3.249	19.8	A	0.9595
3068	3.26	10.6	A	0.9595
3066	3.261	27.5	A	0.9595
3047	3.282	15.7	A	0.9595
3040	3.289	11.2	A	0.9595
2898	3.45	30	A	0.9595
1607	6.223	1.27	A	0.9523
1568	6.376	49.7	A	0.9523
1507	6.635	65.6	A	0.9523
1469	6.805	4.98	A	0.9523
1410	7.093	11.8	A	0.9523
1390	7.194	3.35	A	0.9523
1355	7.382	21.5	A	0.9523
1322	7.562	48.4	A	0.9523
1315	7.607	10.9	A	0.9523
1307	7.65	9.25	A	0.9523
1261	7.928	12.6	A	0.9523
1240	8.062	30.3	A	0.9523
1202	8.319	22	A	0.9523
1170	8.544	27.3	A	0.9523
1166	8.577	29.3	A	0.9523
1151	8.689	3.09	A	0.9523
1128	8.863	80.4	A	0.9523
1119	8.934	197	A	0.9523
1060	9.431	2.21	A	0.9523
983	10.17	0.498	A	0.9563
948.4	10.54	18.5	A	0.9563
928.3	10.77	3.03	A	0.9563
889.4	11.24	11.2	A	0.9563
877.2	11.4	4.23	A	0.9563
864.7	11.56	46.7	A	0.9563
819.6	12.2	157	A	0.9563
801.1	12.48	15.4	A	0.9563
765.1	13.07	7.81	A	0.9563
750.4	13.33	18.2	A	0.9563
730.1	13.7	1.2	A	0.9563
702.4	14.24	5.78	A	0.9563
686.7	14.56	4.24	A	0.9563
610.1	16.39	6.82	A	0.9563
596.5	16.76	5.8	A	0.9563
558.2	17.91	0.264	A	0.9563
475.8	21.02	2.16	A	0.9563
456.5	21.91	0.416	A	0.9563
435.5	22.96	3.33	A	0.9563
416.2	24.03	1.45	A	0.9563
376.5	26.56	7.26	A	0.9563
359.6	27.81	88.8	A	0.9563
338.8	29.51	24.8	A	0.9563
336	29.76	161	A	0.9563
273.8	36.52	0.871	A	0.9563
225.3	44.38	1.42	A	0.9563
198.3	50.43	5.27	A	0.9563
111.5	89.72	0.201	A	0.9563
68.75	145.5	0.201	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