NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3112	3.213	7.676	A	0.9595
3108	3.218	8.774	A	0.9595
3089	3.237	0.6189	A	0.9595
3080	3.247	7.459	A	0.9595
2953	3.386	15.33	A	0.9595
2825	3.539	50.33	A	0.9595
1509	6.628	133.2	A	0.9523
1457	6.863	24.72	A	0.9523
1423	7.027	5.746	A	0.9523
1396	7.166	182	A	0.9523
1373	7.285	47.01	A	0.9523
1333	7.501	66.18	A	0.9523
1303	7.677	19.8	A	0.9523
1220	8.2	2.084	A	0.9523
1162	8.609	15.95	A	0.9523
1140	8.772	7.07	A	0.9523
1109	9.019	68.95	A	0.9523
1029	9.718	4.602	A	0.9563
1013	9.867	7.174	A	0.9563
972.8	10.28	5.223	A	0.9563
947.6	10.55	4.204	A	0.9563
929.4	10.76	32.83	A	0.9563
915.6	10.92	4.348	A	0.9563
770.6	12.98	17.8	A	0.9563
711	14.07	53.07	A	0.9563
684.5	14.61	65.77	A	0.9563
569.3	17.57	11.46	A	0.9563
511.3	19.56	25.64	A	0.9563
460.4	21.72	4.86	A	0.9563
428.3	23.35	9.65	A	0.9563
400.7	24.96	6.855	A	0.9563
251.1	39.82	3.748	A	0.9563
120.5	82.99	9.867	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