NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3507	2.851	35	A	0.9595
3419	2.925	1.44	A	0.9595
3095	3.231	10.1	A	0.9595
3083	3.243	32.3	A	0.9595
3074	3.253	11.7	A	0.9595
3063	3.265	9.43	A	0.9595
3049	3.28	13.9	A	0.9595
3042	3.287	20.2	A	0.9595
2790	3.584	71.1	A	0.9595
1606	6.225	9.44	A	0.9523
1550	6.451	2.07	A	0.9523
1521	6.574	37.4	A	0.9523
1460	6.849	8.7	A	0.9523
1417	7.056	12	A	0.9523
1395	7.167	12	A	0.9523
1381	7.239	3.68	A	0.9523
1351	7.401	3.45	A	0.9523
1313	7.615	35.3	A	0.9523
1274	7.849	13.1	A	0.9523
1258	7.951	78.5	A	0.9523
1221	8.191	21	A	0.9523
1205	8.296	42.5	A	0.9523
1171	8.537	3.16	A	0.9523
1155	8.661	57.6	A	0.9523
1150	8.697	18.8	A	0.9523
1141	8.765	28.2	A	0.9523
1066	9.377	17.6	A	0.9523
1055	9.477	75.2	A	0.9563
1006	9.945	66.7	A	0.9563
991.2	10.09	3.05	A	0.9563
955.1	10.47	0.641	A	0.9563
887.5	11.27	24.1	A	0.9563
870.4	11.49	78.4	A	0.9563
851.5	11.74	9.79	A	0.9563
843.6	11.85	39.2	A	0.9563
806.7	12.4	1.66	A	0.9563
791.2	12.64	30.7	A	0.9563
747.8	13.37	58.9	A	0.9563
718.1	13.93	0.807	A	0.9563
692.8	14.43	7.53	A	0.9563
676.6	14.78	7.78	A	0.9563
590.3	16.94	8.84	A	0.9563
572	17.48	1.65	A	0.9563
554.6	18.03	0.469	A	0.9563
506.6	19.74	3.37	A	0.9563
489.2	20.44	9.28	A	0.9563
453.7	22.04	4.23	A	0.9563
448.4	22.3	4.48	A	0.9563
373.3	26.79	3.98	A	0.9563
342.3	29.21	141	A	0.9563
319.3	31.32	26.7	A	0.9563
252.4	39.62	3.18	A	0.9563
224.7	44.5	1.05	A	0.9563
212.5	47.06	86.6	A	0.9563
188.9	52.93	69.2	A	0.9563
128.1	78.04	6.35	A	0.9563
59.38	168.4	0.733	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