NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	4.259	A'	0.9595
3117	3.208	0.6733	A'	0.9595
3101	3.225	0.5028	A'	0.9595
3091	3.236	2.368	A'	0.9595
3088	3.238	2.105	A'	0.9595
3088	3.238	2.152	A'	0.9595
3087	3.24	0.5941	A'	0.9595
1610	6.212	190.7	A'	0.9523
1581	6.325	144.5	A'	0.9523
1559	6.416	13.24	A'	0.9523
1519	6.585	0.8675	A'	0.9523
1491	6.705	12.78	A'	0.9523
1430	6.992	178.7	A'	0.9523
1409	7.098	15.85	A'	0.9523
1380	7.246	22.15	A'	0.9523
1364	7.332	126.2	A'	0.9523
1281	7.806	16.78	A'	0.9523
1246	8.023	4.608	A'	0.9523
1219	8.205	6.759	A'	0.9523
1180	8.473	24.45	A'	0.9523
1170	8.545	26.63	A'	0.9523
1119	8.935	6.995	A'	0.9523
1107	9.034	2.076	A'	0.9523
1034	9.673	2.663	A"	0.9563
1016	9.846	0.1851	A"	0.9563
1006	9.941	9.631	A'	0.9563
998.4	10.02	5.818	A"	0.9563
945	10.58	25.17	A"	0.9563
911.6	10.97	1.648	A'	0.9563
906.2	11.03	23.06	A"	0.9563
855.7	11.69	6.181	A'	0.9563
806.8	12.4	19.89	A"	0.9563
776	12.89	43.7	A"	0.9563
751.7	13.3	0.9389	A"	0.9563
727	13.75	4.207	A'	0.9563
694.6	14.4	2.592	A'	0.9563
633.7	15.78	2.606	A"	0.9563
609.7	16.4	2.947	A'	0.9563
513.5	19.48	6.108	A'	0.9563
458.3	21.82	11.2	A"	0.9563
455	21.98	3.348	A'	0.9563
420.8	23.77	8.286	A"	0.9563
418.8	23.88	6.578	A'	0.9563
362	27.63	0.0662	A"	0.9563
295.7	33.82	1.484	A'	0.9563
217.8	45.91	10.16	A"	0.9563
167.1	59.84	0.5433	A"	0.9563
90.21	110.9	1.597	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:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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