NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1770	5.649	5.507	A₁	0.9097
1768	5.656	12.7	B₂	0.9097
1543	6.481	4.419	A₁	0.9523
1538	6.501	0.6003	B₂	0.9523
1453	6.882	0.101	A₁	0.9523
1450	6.896	0.8222	A₁	0.9523
1445	6.919	5.651	B₂	0.9523
1434	6.972	3.117	A₁	0.9523
1419	7.048	7.663	B₂	0.9523
1401	7.137	9.591	A₁	0.9523
1363	7.337	16.59	B₂	0.9523
1336	7.483	21.19	B₂	0.9523
1326	7.543	5.379	B₂	0.9523
1297	7.709	2.626	A₁	0.9523
1240	8.064	36.45	A₁	0.9523
1240	8.065	5.44	B₂	0.9523
1214	8.237	1.289	A₁	0.9523
1205	8.302	54.25	B₂	0.9523
1128	8.864	5.426	B₂	0.9523
1114	8.98	9.741	A₁	0.9523
1106	9.038	1.944	A₁	0.9523
1090	9.173	1.048	B₂	0.9523
1034	9.674	0.0613	A₁	0.9563
1033	9.68	8.723	B₂	0.9563
1016	9.842	5.123	A₁	0.9563
931	10.74	37.92	B₂	0.9563
922.9	10.84	1.451	A₁	0.9563
786.8	12.71	16.1	B₂	0.9563
784.4	12.75	6.747	A₁	0.9563
749.9	13.33	0.0715	B₁	0.9563
743.6	13.45	2.566	B₂	0.9563
722.7	13.84	0	A₂	0.9563
709.4	14.1	0.0103	A₁	0.9563
663.5	15.07	0.1526	B₁	0.9563
661.2	15.12	0	A₂	0.9563
648.4	15.42	39.48	B₂	0.9563
617.1	16.2	0.6658	B₂	0.9563
615.3	16.25	0.2679	B₁	0.9563
614.8	16.26	1.569	A₁	0.9563
577.3	17.32	19.18	B₂	0.9563
575.9	17.36	6.048	A₁	0.9563
565.4	17.69	0	A₂	0.9563
534.7	18.7	4.516	A₁	0.9563
534.4	18.71	0.0332	B₁	0.9563
514.3	19.44	53.41	B₂	0.9563
496.3	20.15	0	A₂	0.9563
488.1	20.49	0.0648	B₁	0.9563
486.2	20.57	2.813	A₁	0.9563
485.5	20.6	12.66	B₂	0.9563
479.9	20.84	0.1179	B₁	0.9563
466	21.46	0	A₂	0.9563
464	21.55	9.178	A₁	0.9563
409.6	24.41	2.374	B₂	0.9563
396.4	25.23	0	A₂	0.9563
372.9	26.81	0.0623	B₁	0.9563
366.4	27.29	5.001	B₂	0.9563
340.1	29.4	0	A₂	0.9563
325	30.77	0.9687	A₁	0.9563
295.1	33.88	0.0412	B₁	0.9563
247.4	40.42	0	A₂	0.9563
226.5	44.15	0.0144	A₁	0.9563
215.6	46.39	0.0188	B₁	0.9563
185.9	53.8	0.0289	B₁	0.9563
153.9	64.98	0	A₂	0.9563
103.7	96.46	0	A₂	0.9563
36.29	275.6	0.0001	B₁	0.9563

Vibrations

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