NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1915	5.222	7.996	B₂	0.9097
1907	5.243	0.9589	A₁	0.9097
1884	5.309	2.12	A₁	0.9097
1763	5.673	0.509	B₂	0.9097
1762	5.676	18.34	A₁	0.9097
1696	5.895	13.35	B₂	0.9523
1690	5.916	19.07	A₁	0.9523
1488	6.722	0.249	A₁	0.9523
1452	6.887	71.67	B₂	0.9523
1450	6.896	33.34	B₂	0.9523
1420	7.041	0.1053	A₁	0.9523
1376	7.268	9.741	A₁	0.9523
1345	7.437	9.483	B₂	0.9523
1272	7.865	0.1299	B₂	0.9523
1208	8.282	43.54	A₁	0.9523
1200	8.332	24.6	A₁	0.9523
1188	8.42	33.06	B₂	0.9523
1108	9.027	0.5617	B₂	0.9523
1096	9.128	2.082	A₁	0.9523
984.1	10.16	38.64	B₂	0.9563
954	10.48	67.09	A₁	0.9563
905	11.05	4.303	A₁	0.9563
836.3	11.96	10.31	B₂	0.9563
765.5	13.06	0.5302	A₁	0.9563
736.8	13.57	124.5	B₂	0.9563
726.5	13.77	0	A₂	0.9563
708.5	14.11	0.6583	B₁	0.9563
665	15.04	0	A₂	0.9563
624	16.03	0.3087	A₁	0.9563
617.7	16.19	68.23	B₂	0.9563
598.8	16.7	0.0001	B₁	0.9563
592.4	16.88	1.397	B₂	0.9563
589.5	16.96	0.0322	A₁	0.9563
536	18.66	3.707	A₁	0.9563
535.3	18.68	0	A₂	0.9563
532.8	18.77	139.6	B₂	0.9563
528.2	18.93	15.9	A₁	0.9563
505.7	19.77	0.1075	B₁	0.9563
498.2	20.07	15.2	B₂	0.9563
483.7	20.67	0	A₂	0.9563
465.5	21.48	82.01	B₂	0.9563
460.7	21.71	0.0005	B₁	0.9563
441.4	22.66	0	B₂	0.9563
438.7	22.8	55.21	A₁	0.9563
434.2	23.03	0	A₂	0.9563
409.9	24.39	101.5	B₂	0.9563
399.7	25.02	87.18	A₁	0.9563
372.7	26.83	0	A₂	0.9563
364.9	27.41	0.1204	B₁	0.9563
349.8	28.59	0	A₂	0.9563
313.4	31.9	0.0606	B₁	0.9563
265.6	37.66	0.1889	B₂	0.9563
251.5	39.76	0	A₂	0.9563
239.8	41.7	0.1493	A₁	0.9563
224.1	44.63	0.1908	B₁	0.9563
173.7	57.57	0.0904	B₁	0.9563
119.9	83.43	0	A₂	0.9563
113.4	88.18	0.0239	A₁	0.9563
82.53	121.2	0	A₂	0.9563
40.58	246.4	0.0138	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:

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