NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.211	0.0706	A'	0.9595
3109	3.217	1.524	A'	0.9595
3104	3.222	0.5586	A'	0.9595
3095	3.231	1.573	A'	0.9595
3095	3.231	3.006	A'	0.9595
3086	3.241	0.0311	A'	0.9595
3082	3.244	0.3343	A'	0.9595
1529	6.541	5.029	A'	0.9523
1488	6.719	63.58	A'	0.9523
1484	6.738	33.74	A'	0.9523
1453	6.88	1.785	A'	0.9523
1422	7.034	0.0485	A'	0.9523
1417	7.06	13.36	A'	0.9523
1369	7.307	46.41	A'	0.9523
1350	7.407	8.312	A'	0.9523
1331	7.515	0.0133	A'	0.9523
1254	7.974	21.5	A'	0.9523
1221	8.19	108.2	A'	0.9523
1180	8.473	1.34	A'	0.9523
1159	8.631	55.83	A'	0.9523
1112	8.996	23.82	A'	0.9523
1086	9.208	9.858	A'	0.9523
1042	9.595	3.949	A'	0.9563
1021	9.795	0.0083	A"	0.9563
1009	9.909	20.78	A'	0.9563
1003	9.973	0.2866	A"	0.9563
975.2	10.25	0.8112	A"	0.9563
927.9	10.78	0.4867	A"	0.9563
910.2	10.99	0.3275	A'	0.9563
884.1	11.31	0.0478	A"	0.9563
789.6	12.66	0.0363	A'	0.9563
765.5	13.06	85.86	A"	0.9563
751.5	13.31	17.43	A"	0.9563
750.8	13.32	0.6267	A'	0.9563
715.4	13.98	10	A"	0.9563
603.4	16.57	7.135	A'	0.9563
585.2	17.09	0.0522	A"	0.9563
506.4	19.75	0.0005	A'	0.9563
471.9	21.19	0.2126	A'	0.9563
446.6	22.39	6.409	A"	0.9563
433.6	23.06	6.005	A"	0.9563
373.1	26.8	3.09	A"	0.9563
350.1	28.56	0.8239	A'	0.9563
178.9	55.89	0.2331	A"	0.9563
154.4	64.78	4.593	A"	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

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