NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1907	5.244	1.879	A₁	0.9097
1843	5.427	6.045	B₂	0.9097
1507	6.636	3.726	B₂	0.9523
1493	6.699	56.91	B₂	0.9523
1492	6.702	21.76	A₁	0.9523
1448	6.906	3.465	A₁	0.9523
1445	6.921	8.967	B₂	0.9523
1399	7.148	17.69	B₂	0.9523
1352	7.395	40.56	A₁	0.9523
1308	7.644	3.093	B₂	0.9523
1289	7.758	9.279	A₁	0.9523
1237	8.087	2.512	A₁	0.9523
1211	8.26	0.1401	B₂	0.9523
1140	8.775	10.17	A₁	0.9523
1109	9.014	0.5143	B₂	0.9523
1090	9.178	0.1996	A₁	0.9523
1060	9.437	21	B₂	0.9563
1006	9.942	14.05	A₁	0.9563
987.1	10.13	13.54	B₂	0.9563
976.5	10.24	0.4222	A₁	0.9563
888.6	11.25	11.73	A₁	0.9563
825.4	12.11	0.9904	B₂	0.9563
741.6	13.49	0.0225	B₁	0.9563
693.9	14.41	29.31	B₂	0.9563
690.7	14.48	0	A₂	0.9563
690.2	14.49	0.9592	A₁	0.9563
635	15.75	0.2886	B₁	0.9563
609	16.42	8.792	A₁	0.9563
587.7	17.02	4.762	B₂	0.9563
583.8	17.13	0.0016	B₁	0.9563
571.1	17.51	0.7939	A₁	0.9563
527.8	18.95	0	A₂	0.9563
517.9	19.31	3.037	A₁	0.9563
502	19.92	16.71	B₂	0.9563
498.4	20.06	0.0653	B₁	0.9563
484.4	20.65	0	A₂	0.9563
480.6	20.81	26.51	B₂	0.9563
472.5	21.16	28.04	A₁	0.9563
470.3	21.26	0.2746	B₁	0.9563
442.4	22.61	0	A₂	0.9563
430.5	23.23	0.9692	B₂	0.9563
385.1	25.96	0.0511	A₁	0.9563
371.6	26.91	3.224	B₂	0.9563
331.4	30.17	0.0177	B₁	0.9563
317.1	31.53	0	A₂	0.9563
316.7	31.57	0.2758	A₁	0.9563
286	34.97	0.0291	B₁	0.9563
221.3	45.19	0	A₂	0.9563
196.8	50.81	0.0007	B₁	0.9563
101.3	98.68	0.0064	B₁	0.9563
98.73	101.3	0	A₂	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