NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1674	5.973	0.215	B₂	0.9523
1671	5.985	6.03	A₁	0.9523
1643	6.085	85.8	B₂	0.9523
1607	6.224	20.5	A₁	0.9523
1600	6.251	0.199	B₂	0.9523
1575	6.35	0.124	A₁	0.9523
1534	6.518	178	B₂	0.9523
1476	6.776	0.0006	A₁	0.9523
1464	6.831	23.1	B₂	0.9523
1455	6.875	18.1	A₁	0.9523
1434	6.973	41.5	B₂	0.9523
1407	7.106	2.51	A₁	0.9523
1405	7.117	24.4	B₂	0.9523
1315	7.602	9.68	A₁	0.9523
1286	7.773	128	B₂	0.9523
1219	8.202	2.36	A₁	0.9523
1212	8.248	10.8	B₂	0.9523
1209	8.274	6.94	A₁	0.9523
1187	8.427	23.4	B₂	0.9523
1135	8.813	4.26	A₁	0.9523
1108	9.021	6.69	B₂	0.9523
1060	9.43	0.0829	A₁	0.9523
1048	9.542	56.8	B₂	0.9563
953.9	10.48	56.7	A₁	0.9563
953.1	10.49	24.1	B₂	0.9563
919.7	10.87	145	A₁	0.9563
905.1	11.05	57.2	A₁	0.9563
898.3	11.13	334	B₂	0.9563
859.8	11.63	0.402	B₂	0.9563
818.6	12.22	49.9	A₁	0.9563
731.5	13.67	0.0631	B₁	0.9563
724.3	13.81	0	A₂	0.9563
702.7	14.23	3.5	A₁	0.9563
664.5	15.05	2.82	B₁	0.9563
643.7	15.53	0.229	A₁	0.9563
636.9	15.7	5.65	B₂	0.9563
628.4	15.91	0	A₂	0.9563
605.8	16.51	17.1	B₂	0.9563
598.5	16.71	0	A₂	0.9563
594.8	16.81	0.16	A₁	0.9563
587.9	17.01	0.0013	B₁	0.9563
584.1	17.12	0.127	B₁	0.9563
582.9	17.16	102	B₂	0.9563
581.1	17.21	26.4	A₁	0.9563
557.9	17.93	0	A₂	0.9563
548.8	18.22	313	B₂	0.9563
533.5	18.74	37.6	A₁	0.9563
530.2	18.86	0.249	B₁	0.9563
489.3	20.44	0	A₂	0.9563
474.8	21.06	38.2	A₁	0.9563
470.7	21.25	291	B₂	0.9563
461.2	21.68	2.15	B₁	0.9563
453.5	22.05	124	B₂	0.9563
433.4	23.07	428	A₁	0.9563
424.8	23.54	1.18	B₂	0.9563
404.7	24.71	5.98	B₁	0.9563
399.4	25.04	5.49	A₁	0.9563
396.9	25.19	0	A₂	0.9563
386.9	25.85	171	A₁	0.9563
378.4	26.43	1.76	B₂	0.9563
370.4	27	9.23	B₂	0.9563
339.3	29.47	22.2	A₁	0.9563
330.6	30.25	50.8	B₁	0.9563
326.5	30.63	0	A₂	0.9563
282	35.47	0	A₂	0.9563
280.5	35.65	43.3	B₂	0.9563
261.4	38.25	0.534	B₁	0.9563
228.7	43.72	7.38	A₁	0.9563
207.9	48.09	4.48	B₁	0.9563
204.3	48.95	0	A₂	0.9563
174	57.46	0	A₂	0.9563
161.5	61.91	0.653	B₁	0.9563
114.2	87.6	4.93	B₂	0.9563
107.9	92.72	0.523	B₁	0.9563
92.05	108.6	0	A₂	0.9563
82.8	120.8	4.72	A₁	0.9563
34.55	289.4	0.0904	B₁	0.9563
31.29	319.6	0	A₂	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