NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1627	6.147	4.51	A₁	0.9523
1512	6.612	2.486	B₂	0.9523
1502	6.656	0.2371	A₁	0.9523
1483	6.743	0.0336	B₂	0.9523
1431	6.99	1.258	B₂	0.9523
1430	6.995	2.286	A₁	0.9523
1418	7.054	10.91	A₁	0.9523
1397	7.159	3.609	B₂	0.9523
1374	7.281	6.868	A₁	0.9523
1319	7.584	0.5859	B₂	0.9523
1311	7.629	2.215	A₁	0.9523
1291	7.744	5.558	A₁	0.9523
1285	7.782	3.375	B₂	0.9523
1255	7.965	15.36	A₁	0.9523
1225	8.164	2.216	B₂	0.9523
1190	8.402	0.0792	A₁	0.9523
1188	8.42	3.699	B₂	0.9523
1132	8.833	0.5156	B₂	0.9523
1086	9.21	7.47	A₁	0.9523
1080	9.263	0.6037	B₂	0.9523
1058	9.45	0.6108	A₁	0.9523
1000	9.998	0.0668	B₂	0.9563
913.8	10.94	1.091	A₁	0.9563
860.6	11.62	12.98	B₂	0.9563
822	12.17	0.0461	A₁	0.9563
807.2	12.39	6.84	B₂	0.9563
762.5	13.12	0.7341	B₁	0.9563
718	13.93	0	A₂	0.9563
717.4	13.94	4.218	A₁	0.9563
685.5	14.59	0.309	B₁	0.9563
643.1	15.55	1.264	B₂	0.9563
642.8	15.56	11.63	A₁	0.9563
620.1	16.13	0	A₂	0.9563
613.3	16.3	0.3843	A₁	0.9563
580.5	17.23	0.1284	B₁	0.9563
572.8	17.46	27.42	A₁	0.9563
553.7	18.06	0.0522	B₂	0.9563
542.8	18.42	0	A₂	0.9563
536.7	18.63	14.58	B₂	0.9563
518.7	19.28	0.3292	B₁	0.9563
487.4	20.52	0.0107	B₁	0.9563
482.8	20.71	1.557	A₁	0.9563
476.5	20.99	0	A₂	0.9563
457.9	21.84	0.0248	B₂	0.9563
439.8	22.74	0.3135	B₁	0.9563
406.3	24.61	5.264	A₁	0.9563
399.5	25.03	0.7118	B₂	0.9563
339.8	29.43	0	A₂	0.9563
320.7	31.18	0.1831	B₁	0.9563
312.4	32.01	0.715	B₂	0.9563
300	33.33	0	A₂	0.9563
285.4	35.04	1.967	A₁	0.9563
269.5	37.1	0.0223	B₁	0.9563
233.3	42.87	0	A₂	0.9563
137.9	72.49	0.003	B₁	0.9563
127.5	78.42	0	A₂	0.9563
47.59	210.1	0.0426	B₁	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:

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