NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1867	5.357	0.235	B₂	0.9097
1864	5.365	0.0072	A₁	0.9097
1648	6.069	38.1	A₁	0.9523
1613	6.198	37	B₂	0.9523
1576	6.346	54.5	B₂	0.9523
1505	6.646	3.51	A₁	0.9523
1477	6.769	19.8	A₁	0.9523
1454	6.877	0.22	B₂	0.9523
1435	6.97	2.64	B₂	0.9523
1375	7.271	13.2	A₁	0.9523
1325	7.549	23.4	A₁	0.9523
1315	7.602	0.113	B₂	0.9523
1298	7.705	2.35	B₂	0.9523
1282	7.802	0.0026	A₁	0.9523
1248	8.011	42.4	B₂	0.9523
1221	8.193	3.96	B₂	0.9523
1212	8.249	0.0555	A₁	0.9523
1151	8.688	1.13	A₁	0.9523
1140	8.769	3.39	B₂	0.9523
1107	9.03	26.6	A₁	0.9523
1041	9.61	26.5	B₂	0.9563
1021	9.793	15.8	A₁	0.9563
995.9	10.04	382	A₁	0.9563
953.7	10.49	0.413	B₂	0.9563
885	11.3	126	B₂	0.9563
882.8	11.33	23.4	A₁	0.9563
781.3	12.8	2.38	B₁	0.9563
760	13.16	95.2	A₁	0.9563
731.8	13.67	25.6	B₂	0.9563
713.7	14.01	0.0078	B₁	0.9563
680.1	14.7	0.551	B₁	0.9563
679	14.73	0	A₂	0.9563
648.1	15.43	16.6	A₁	0.9563
614	16.29	0.0407	A₁	0.9563
582.3	17.17	0.111	B₁	0.9563
573.7	17.43	0	A₂	0.9563
560.7	17.84	38.6	A₁	0.9563
538.5	18.57	27.5	B₂	0.9563
509.6	19.62	203	A₁	0.9563
504.3	19.83	0	A₂	0.9563
493.5	20.26	2.15	B₁	0.9563
469.1	21.32	2.04	B₁	0.9563
465.5	21.48	155	A₁	0.9563
461.8	21.66	0.627	B₂	0.9563
450.6	22.19	134	B₂	0.9563
434.1	23.04	1.01e+3	A₁	0.9563
412.1	24.27	0	A₂	0.9563
401.9	24.88	397	A₁	0.9563
395.3	25.3	2.19	B₂	0.9563
366.4	27.3	26.1	B₂	0.9563
345.6	28.94	0	A₂	0.9563
336.7	29.7	0.654	B₁	0.9563
314.8	31.77	408	B₂	0.9563
295.3	33.86	0.0269	B₁	0.9563
283.4	35.28	0	A₂	0.9563
252.9	39.54	48	A₁	0.9563
209.7	47.69	0.739	B₁	0.9563
193.7	51.62	0	A₂	0.9563
192	52.08	0.105	B₁	0.9563
174.5	57.3	3.07	B₂	0.9563
150.1	66.62	0.0115	B₁	0.9563
82.31	121.5	0	A₂	0.9563
58.39	171.3	0.0615	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