NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1934	5.171	1.79	A₁	0.9097
1932	5.177	2.58	B₂	0.9097
1910	5.235	6.19	A₁	0.9097
1888	5.297	0.681	B₂	0.9097
1828	5.469	1.43	A₁	0.9097
1775	5.633	8.21	B₂	0.9097
1644	6.082	30.4	A₁	0.9097
1515	6.601	12.8	B₂	0.9523
1497	6.678	98.9	A₁	0.9523
1491	6.707	84	B₂	0.9523
1446	6.913	52	A₁	0.9523
1435	6.969	8.5	B₂	0.9523
1360	7.351	4.38	A₁	0.9523
1360	7.354	0.726	B₂	0.9523
1344	7.441	0.352	A₁	0.9523
1307	7.65	14.2	A₁	0.9523
1288	7.765	0.0031	B₂	0.9523
1255	7.966	0.169	B₂	0.9523
1255	7.967	1.55	A₁	0.9523
1207	8.288	12.5	A₁	0.9523
1183	8.456	1.78	B₂	0.9523
1175	8.511	0.252	A₁	0.9523
1111	9.001	17.4	A₁	0.9523
1093	9.151	1.12	B₂	0.9523
1064	9.399	4.16	A₁	0.9523
1045	9.566	0.0005	B₂	0.9563
1042	9.599	5.82	A₁	0.9563
1007	9.929	57.1	A₁	0.9563
1006	9.936	52.3	B₂	0.9563
959.8	10.42	0.472	A₁	0.9563
933	10.72	6.47	B₂	0.9563
888	11.26	0.0583	A₁	0.9563
796.5	12.55	13.1	B₂	0.9563
784.5	12.75	0.578	B₂	0.9563
754.2	13.26	0	A₂	0.9563
737.2	13.56	15.2	B₂	0.9563
728.2	13.73	0	A₂	0.9563
718.1	13.93	2.8	A₁	0.9563
703.4	14.22	0.032	B₁	0.9563
676.8	14.78	0	A₂	0.9563
654	15.29	0.263	B₁	0.9563
628.4	15.91	12.9	B₂	0.9563
615.2	16.26	0.463	B₁	0.9563
604.1	16.55	0	A₂	0.9563
577.1	17.33	24	A₁	0.9563
563.2	17.76	52.4	A₁	0.9563
550.8	18.16	15.6	B₂	0.9563
518.3	19.3	0.0144	B₁	0.9563
505.8	19.77	161	A₁	0.9563
498.6	20.05	0	A₂	0.9563
495.9	20.17	55.8	B₂	0.9563
488.1	20.49	0.442	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	1.83	B₂	0.9563
444.7	22.49	0.0256	B₁	0.9563
434.2	23.03	14.2	B₂	0.9563
424.7	23.55	1.5	A₁	0.9563
390.9	25.58	111	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	0.57	B₂	0.9563
329.5	30.35	0.039	B₁	0.9563
289.8	34.51	0.586	A₁	0.9563
262.5	38.09	0	A₂	0.9563
199.7	50.09	0.102	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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