NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1663	6.012	2.09	A'	0.9523
1521	6.574	2.59	A'	0.9523
1486	6.728	8.48	A'	0.9523
1473	6.787	5.86	A'	0.9523
1466	6.822	41.4	A'	0.9523
1429	6.999	3.75	A'	0.9523
1410	7.094	1.82	A'	0.9523
1363	7.335	7.16	A'	0.9523
1325	7.547	4.66	A'	0.9523
1269	7.879	11	A'	0.9523
1259	7.94	27	A'	0.9523
1214	8.239	9.8	A'	0.9523
1169	8.553	2.75	A'	0.9523
1116	8.963	0.232	A'	0.9523
1059	9.445	14.7	A'	0.9523
994.9	10.05	12	A'	0.9563
981.2	10.19	10.9	A'	0.9563
913.9	10.94	3.31	A'	0.9563
818.8	12.21	14.6	A'	0.9563
745.8	13.41	0.0592	A"	0.9563
700.3	14.28	15.9	A'	0.9563
665.3	15.03	0	A"	0.9563
659.6	15.16	14.7	A'	0.9563
635.4	15.74	4.4	A'	0.9563
597.6	16.73	0.0478	A"	0.9563
586.5	17.05	10.2	A'	0.9563
574.5	17.41	2.51	A'	0.9563
543.1	18.41	0.0209	A"	0.9563
503.2	19.87	16.5	A'	0.9563
501.1	19.96	0.0095	A"	0.9563
477.7	20.93	34.4	A'	0.9563
470.8	21.24	0.309	A"	0.9563
469.8	21.28	14.6	A'	0.9563
464.1	21.55	0.021	A"	0.9563
440.1	22.72	4.07	A'	0.9563
396.1	25.25	0.0165	A"	0.9563
390.4	25.61	3.11	A'	0.9563
344.9	28.99	0.763	A'	0.9563
330.9	30.22	0.0271	A"	0.9563
278.1	35.96	0.0093	A"	0.9563
240.1	41.65	0.0034	A"	0.9563
227.1	44.03	0.0811	A'	0.9563
195.1	51.25	0.112	A"	0.9563
116.1	86.13	0.0025	A"	0.9563
92.48	108.1	0.0653	A"	0.9563

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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