NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1735	5.763	7.835	B₂	0.9097
1735	5.763	9.984	A₁	0.9097
1679	5.955	11.6	B₂	0.9523
1670	5.987	15.03	A₁	0.9523
1584	6.313	299.1	B₂	0.9523
1538	6.503	50.62	B₂	0.9523
1507	6.636	34.72	A₁	0.9523
1458	6.859	0.0731	A₁	0.9523
1408	7.1	20.58	B₂	0.9523
1401	7.136	12.71	A₁	0.9523
1385	7.218	0.5513	A₁	0.9523
1373	7.285	7.157	B₂	0.9523
1292	7.737	0.9227	B₂	0.9523
1289	7.756	0.0067	A₁	0.9523
1197	8.352	8.882	A₁	0.9523
1195	8.365	66.33	B₂	0.9523
1167	8.572	2.419	B₂	0.9523
1150	8.692	22.6	A₁	0.9523
1012	9.886	59.26	A₁	0.9563
970.4	10.3	76.95	A₁	0.9563
964.5	10.37	2.632	B₂	0.9563
820.6	12.19	187.6	B₂	0.9563
775.4	12.9	0.9546	B₁	0.9563
750	13.33	0.0007	A₁	0.9563
708.8	14.11	2.204	B₂	0.9563
692.2	14.45	0	A₂	0.9563
640.2	15.62	1.535	A₁	0.9563
635.7	15.73	0.4812	B₁	0.9563
599.8	16.67	0.0029	B₁	0.9563
580.9	17.21	19.02	B₂	0.9563
569.2	17.57	60.74	A₁	0.9563
567.7	17.61	0	A₂	0.9563
539.2	18.55	70.53	B₂	0.9563
537.7	18.6	2.596	A₁	0.9563
515.8	19.39	0.1521	B₁	0.9563
503.4	19.87	0	A₂	0.9563
481.3	20.78	126.8	A₁	0.9563
481	20.79	86.89	B₂	0.9563
465.7	21.47	208.1	A₁	0.9563
435.3	22.97	0	A₂	0.9563
432.7	23.11	53.11	B₂	0.9563
430	23.26	0.7436	B₁	0.9563
401	24.94	2.538	B₂	0.9563
394.9	25.32	0.8796	B₁	0.9563
389.4	25.68	8.251	A₁	0.9563
370	27.03	0	A₂	0.9563
343.2	29.14	0.0223	B₂	0.9563
290.6	34.41	1.945	A₁	0.9563
276.5	36.16	0	A₂	0.9563
272.3	36.73	0.9658	B₁	0.9563
230.8	43.32	47.57	B₂	0.9563
205.9	48.57	0.0001	B₁	0.9563
156.1	64.06	25.94	A₁	0.9563
144	69.42	0	A₂	0.9563
135.1	74.01	0.4348	B₁	0.9563
100.3	99.69	0	A₂	0.9563
51.93	192.6	0.0913	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:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS