NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1902	5.257	0.6569	A₁	0.9097
1890	5.29	5.804	B₂	0.9097
1839	5.438	2.073	A₁	0.9097
1712	5.84	6.932	A₁	0.9097
1711	5.844	33.86	B₂	0.9097
1570	6.37	2.736	A₁	0.9523
1469	6.809	24.77	B₂	0.9523
1446	6.918	89.37	A₁	0.9523
1444	6.926	30	B₂	0.9523
1396	7.166	82.03	B₂	0.9523
1380	7.249	22.31	A₁	0.9523
1331	7.515	42.97	B₂	0.9523
1318	7.586	0.9629	A₁	0.9523
1267	7.895	26.51	A₁	0.9523
1258	7.946	9.294	B₂	0.9523
1183	8.454	34.5	A₁	0.9523
1181	8.467	23.45	B₂	0.9523
1154	8.662	0.892	A₁	0.9523
1116	8.964	41.24	B₂	0.9523
1060	9.437	4.543	A₁	0.9523
1018	9.819	15.98	A₁	0.9563
995.7	10.04	37.05	B₂	0.9563
967.6	10.33	9.068	B₂	0.9563
934.1	10.71	2.847	A₁	0.9563
874.4	11.44	4.865	A₁	0.9563
809.8	12.35	11.66	B₂	0.9563
785.4	12.73	14.6	B₂	0.9563
759.7	13.16	0	A₂	0.9563
695.1	14.39	0	A₂	0.9563
693.3	14.42	0.8127	B₁	0.9563
678	14.75	38.67	B₂	0.9563
619.1	16.15	0.7512	B₁	0.9563
612.1	16.34	15.95	A₁	0.9563
604	16.56	0	A₂	0.9563
569.6	17.56	58.78	B₂	0.9563
557.2	17.95	4.934	A₁	0.9563
531.9	18.8	123.9	A₁	0.9563
526.2	19.01	117.5	B₂	0.9563
521.2	19.19	0.7423	B₁	0.9563
503.6	19.86	8.142	B₂	0.9563
493.9	20.25	0	A₂	0.9563
491.5	20.35	2.247	A₁	0.9563
480.6	20.81	0	A₂	0.9563
475.5	21.03	0.2957	A₁	0.9563
466.6	21.43	0	A₂	0.9563
454.6	22	0.4326	B₂	0.9563
436.9	22.89	0.0044	B₁	0.9563
415	24.1	233	B₂	0.9563
394.7	25.34	7.447	B₁	0.9563
375.3	26.64	0.2368	A₁	0.9563
371	26.96	0	A₂	0.9563
368.6	27.13	5.224	B₂	0.9563
319.4	31.31	3.208	B₁	0.9563
306.1	32.67	0	A₂	0.9563
274.9	36.37	0	A₂	0.9563
238.7	41.9	2.363	B₁	0.9563
190.3	52.54	0.1593	A₁	0.9563
128.7	77.7	0.037	B₁	0.9563
111.2	89.94	0	A₂	0.9563
65.97	151.6	0.2269	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