NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1934	5.171	1.792	A₁	0.9097
1932	5.177	2.576	B₂	0.9097
1910	5.235	6.186	A₁	0.9097
1888	5.297	0.6809	B₂	0.9097
1828	5.469	1.432	A₁	0.9097
1775	5.633	8.214	B₂	0.9097
1644	6.082	30.41	A₁	0.9097
1515	6.601	12.83	B₂	0.9523
1497	6.678	98.95	A₁	0.9523
1491	6.707	83.99	B₂	0.9523
1446	6.913	51.95	A₁	0.9523
1435	6.969	8.5	B₂	0.9523
1360	7.351	4.384	A₁	0.9523
1360	7.354	0.7257	B₂	0.9523
1344	7.441	0.3521	A₁	0.9523
1307	7.65	14.18	A₁	0.9523
1288	7.765	0.0031	B₂	0.9523
1255	7.966	0.1688	B₂	0.9523
1255	7.967	1.551	A₁	0.9523
1207	8.288	12.53	A₁	0.9523
1183	8.456	1.783	B₂	0.9523
1175	8.511	0.2515	A₁	0.9523
1111	9.001	17.41	A₁	0.9523
1093	9.151	1.124	B₂	0.9523
1064	9.399	4.156	A₁	0.9523
1045	9.566	0.0005	B₂	0.9563
1042	9.599	5.816	A₁	0.9563
1007	9.929	57.1	A₁	0.9563
1006	9.936	52.34	B₂	0.9563
959.8	10.42	0.4724	A₁	0.9563
933	10.72	6.468	B₂	0.9563
888	11.26	0.0583	A₁	0.9563
796.5	12.55	13.15	B₂	0.9563
784.5	12.75	0.5783	B₂	0.9563
754.2	13.26	0	A₂	0.9563
737.2	13.56	15.17	B₂	0.9563
728.2	13.73	0	A₂	0.9563
718.1	13.93	2.802	A₁	0.9563
703.4	14.22	0.032	B₁	0.9563
676.8	14.78	0	A₂	0.9563
654	15.29	0.2634	B₁	0.9563
628.4	15.91	12.91	B₂	0.9563
615.2	16.26	0.4631	B₁	0.9563
604.1	16.55	0	A₂	0.9563
577.1	17.33	24.03	A₁	0.9563
563.2	17.76	52.42	A₁	0.9563
550.8	18.16	15.58	B₂	0.9563
518.3	19.3	0.0144	B₁	0.9563
505.8	19.77	160.7	A₁	0.9563
498.6	20.05	0	A₂	0.9563
495.9	20.17	55.79	B₂	0.9563
488.1	20.49	0.4424	A₁	0.9563
485.9	20.58	0	A₂	0.9563
477.7	20.93	0.0566	B₁	0.9563
475.5	21.03	18.6	B₂	0.9563
465.9	21.46	0	A₂	0.9563
464.2	21.54	0.0882	A₁	0.9563
462.5	21.62	1.825	B₂	0.9563
444.7	22.49	0.0256	B₁	0.9563
434.2	23.03	14.17	B₂	0.9563
424.7	23.55	1.496	A₁	0.9563
390.9	25.58	110.8	B₂	0.9563
383.8	26.06	0.0254	A₁	0.9563
364.9	27.41	0	A₂	0.9563
357.6	27.97	0.0692	B₁	0.9563
345.1	28.97	0	A₂	0.9563
339.2	29.48	0	A₂	0.9563
335.3	29.82	0.5704	B₂	0.9563
329.5	30.35	0.039	B₁	0.9563
289.8	34.51	0.5861	A₁	0.9563
262.5	38.09	0	A₂	0.9563
199.7	50.09	0.1021	B₁	0.9563
195.3	51.22	0.0706	B₂	0.9563
157.5	63.51	0.0997	B₁	0.9563
153.3	65.22	0	A₂	0.9563
107.1	93.34	0.008	B₁	0.9563
70.26	142.3	0	A₂	0.9563
51.46	194.3	0.0029	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