NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3491	2.864	43.1	A	0.9595
3436	2.911	10.9	A	0.9595
3088	3.239	24.6	A	0.9595
3079	3.247	23.5	A	0.9595
3074	3.253	26.4	A	0.9595
3062	3.265	10.3	A	0.9595
3049	3.28	3.97	A	0.9595
3034	3.295	26.1	A	0.9595
2825	3.54	54.7	A	0.9595
1572	6.361	8.87	A	0.9523
1538	6.504	2.7	A	0.9523
1514	6.606	64.7	A	0.9523
1475	6.778	14.7	A	0.9523
1442	6.935	14.8	A	0.9523
1417	7.055	1.08	A	0.9523
1358	7.361	19.7	A	0.9523
1341	7.459	11.1	A	0.9523
1306	7.654	3.08	A	0.9523
1277	7.83	10.3	A	0.9523
1266	7.898	13.1	A	0.9523
1231	8.125	8.6	A	0.9523
1211	8.255	0.594	A	0.9523
1190	8.406	10.5	A	0.9523
1169	8.553	1.95	A	0.9523
1149	8.7	60.4	A	0.9523
1116	8.96	84.2	A	0.9523
1110	9.011	27.1	A	0.9523
1070	9.345	177	A	0.9523
1027	9.732	0.601	A	0.9563
980.5	10.2	0.0434	A	0.9563
945.5	10.58	0.596	A	0.9563
930.4	10.75	44	A	0.9563
885.6	11.29	30.3	A	0.9563
880.1	11.36	6.37	A	0.9563
862.6	11.59	69.7	A	0.9563
854.9	11.7	7.63	A	0.9563
780.1	12.82	9.83	A	0.9563
768.5	13.01	79.4	A	0.9563
724	13.81	9.89	A	0.9563
712.4	14.04	10	A	0.9563
698.3	14.32	13.8	A	0.9563
639.3	15.64	7.2	A	0.9563
580.7	17.22	2.23	A	0.9563
536.9	18.63	1.95	A	0.9563
516	19.38	5.41	A	0.9563
479.4	20.86	9.64	A	0.9563
431.5	23.17	13.5	A	0.9563
408.9	24.46	166	A	0.9563
401.6	24.9	1.93	A	0.9563
390	25.64	6.57	A	0.9563
355.9	28.09	101	A	0.9563
317	31.55	8.52	A	0.9563
269.1	37.16	5.23	A	0.9563
236.3	42.32	8.31	A	0.9563
190.9	52.38	6.61	A	0.9563
125.1	79.96	1.4	A	0.9563
48.41	206.6	1.28	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