NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3114	3.211	0.0207	A'	0.9595
3103	3.223	3.343	A'	0.9595
3102	3.224	0.074	A'	0.9595
3087	3.24	0.4372	A'	0.9595
3085	3.242	0.3091	A'	0.9595
3082	3.244	3.195	A'	0.9595
3081	3.246	1.436	A'	0.9595
1547	6.464	0.2907	A'	0.9523
1499	6.669	16.77	A'	0.9523
1477	6.772	75.21	A'	0.9523
1442	6.937	1.546	A'	0.9523
1425	7.018	17.22	A'	0.9523
1389	7.197	5.482	A'	0.9523
1360	7.353	13.8	A'	0.9523
1349	7.41	3.442	A'	0.9523
1300	7.693	20.46	A'	0.9523
1265	7.903	13.29	A'	0.9523
1221	8.193	14.75	A'	0.9523
1200	8.336	164.6	A'	0.9523
1179	8.484	36.44	A'	0.9523
1095	9.131	10.48	A'	0.9523
1085	9.219	3.784	A'	0.9523
1028	9.729	3.985	A'	0.9563
1019	9.814	0.0999	A"	0.9563
1004	9.961	11.06	A'	0.9563
980.7	10.2	1.132	A"	0.9563
963.7	10.38	0.7363	A"	0.9563
918.9	10.88	0.0168	A'	0.9563
913.2	10.95	0.6235	A"	0.9563
860.1	11.63	8.973	A"	0.9563
815.6	12.26	63.47	A"	0.9563
781.8	12.79	2.463	A'	0.9563
749.5	13.34	27.5	A"	0.9563
743	13.46	0.2481	A'	0.9563
722.4	13.84	3.409	A"	0.9563
601.5	16.63	5.417	A'	0.9563
556.5	17.97	0.6198	A"	0.9563
502.1	19.92	0.1814	A'	0.9563
469.6	21.29	0.4706	A'	0.9563
441.4	22.65	5.552	A"	0.9563
419.4	23.85	23.66	A"	0.9563
369.2	27.08	0.1192	A"	0.9563
358.5	27.9	0.0284	A'	0.9563
181.1	55.21	0.0504	A"	0.9563
158.1	63.27	1.614	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS