NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1850	5.404	1.24	A₁	0.9097
1815	5.511	52.1	B₂	0.9097
1639	6.102	7.45	A₁	0.9097
1639	6.103	2.96	B₂	0.9097
1565	6.39	0.0844	A₁	0.9523
1564	6.393	10.4	B₂	0.9523
1514	6.606	25.8	A₁	0.9523
1509	6.625	88.1	B₂	0.9523
1452	6.885	0.965	A₁	0.9523
1452	6.888	8.28	B₂	0.9523
1426	7.013	32.7	B₂	0.9523
1422	7.03	0.088	A₁	0.9523
1388	7.203	2.71	A₁	0.9523
1372	7.29	15.7	B₂	0.9523
1357	7.371	1.21	A₁	0.9523
1345	7.434	102	B₂	0.9523
1298	7.707	112	B₂	0.9523
1266	7.902	0.406	A₁	0.9523
1223	8.178	75.5	B₂	0.9523
1196	8.361	1.55	A₁	0.9523
1168	8.56	3.13	A₁	0.9523
1168	8.564	9.65	B₂	0.9523
1083	9.233	46.5	B₂	0.9523
1029	9.718	23.6	A₁	0.9563
990.6	10.09	7.44	A₁	0.9563
989.8	10.1	21.7	B₂	0.9563
905.4	11.04	3.69	A₁	0.9563
886.7	11.28	6.92	A₁	0.9563
837.2	11.94	0.0546	B₂	0.9563
782.6	12.78	8.9	B₂	0.9563
782.5	12.78	36.9	A₁	0.9563
755.9	13.23	0.0374	B₁	0.9563
740.2	13.51	0	A₂	0.9563
707.9	14.13	3.33	B₂	0.9563
692.3	14.44	0.459	B₁	0.9563
673.2	14.85	0	A₂	0.9563
652.4	15.33	0.21	A₁	0.9563
645	15.5	3.99	B₂	0.9563
607.3	16.47	50.2	A₁	0.9563
605.9	16.5	0.623	B₁	0.9563
598.7	16.7	0	A₂	0.9563
565.7	17.68	0.824	A₁	0.9563
562.5	17.78	28.4	B₂	0.9563
557.3	17.94	0.623	B₁	0.9563
549.5	18.2	127	B₂	0.9563
549.1	18.21	15	A₁	0.9563
522.5	19.14	8.33	B₂	0.9563
507.3	19.71	0	A₂	0.9563
489.7	20.42	0.66	A₁	0.9563
485.6	20.59	0.121	B₁	0.9563
459.7	21.75	0.015	B₁	0.9563
458.7	21.8	0.0094	B₂	0.9563
456.3	21.92	103	A₁	0.9563
455.7	21.94	0	A₂	0.9563
450.2	22.21	9.53	B₂	0.9563
414.3	24.14	8.49	A₁	0.9563
397	25.19	0	A₂	0.9563
389.2	25.7	0.0094	B₁	0.9563
362.4	27.59	0	A₂	0.9563
351.2	28.47	0.009	B₂	0.9563
348	28.74	0.186	B₁	0.9563
330.1	30.3	0	A₂	0.9563
282.8	35.36	0.246	A₁	0.9563
275.9	36.24	0.0453	B₁	0.9563
258.6	38.66	0.304	B₂	0.9563
208.7	47.92	0	A₂	0.9563
170.6	58.62	0.185	B₁	0.9563
138.1	72.42	0.156	A₁	0.9563
134.5	74.32	0.0263	B₁	0.9563
120.9	82.74	0	A₂	0.9563
79.18	126.3	0	A₂	0.9563
36.09	277.1	0.0212	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