NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1674	5.973	0.2153	B₂	0.9523
1671	5.985	6.027	A₁	0.9523
1643	6.085	85.79	B₂	0.9523
1607	6.224	20.45	A₁	0.9523
1600	6.251	0.1986	B₂	0.9523
1575	6.35	0.1237	A₁	0.9523
1534	6.518	177.9	B₂	0.9523
1476	6.776	0.0006	A₁	0.9523
1464	6.831	23.05	B₂	0.9523
1455	6.875	18.08	A₁	0.9523
1434	6.973	41.5	B₂	0.9523
1407	7.106	2.514	A₁	0.9523
1405	7.117	24.39	B₂	0.9523
1315	7.602	9.675	A₁	0.9523
1286	7.773	127.9	B₂	0.9523
1219	8.202	2.36	A₁	0.9523
1212	8.248	10.84	B₂	0.9523
1209	8.274	6.945	A₁	0.9523
1187	8.427	23.4	B₂	0.9523
1135	8.813	4.259	A₁	0.9523
1108	9.021	6.691	B₂	0.9523
1060	9.43	0.0829	A₁	0.9523
1048	9.542	56.82	B₂	0.9563
953.9	10.48	56.66	A₁	0.9563
953.1	10.49	24.11	B₂	0.9563
919.7	10.87	144.6	A₁	0.9563
905.1	11.05	57.25	A₁	0.9563
898.3	11.13	333.8	B₂	0.9563
859.8	11.63	0.4022	B₂	0.9563
818.6	12.22	49.89	A₁	0.9563
731.5	13.67	0.0631	B₁	0.9563
724.3	13.81	0	A₂	0.9563
702.7	14.23	3.495	A₁	0.9563
664.5	15.05	2.819	B₁	0.9563
643.7	15.53	0.2287	A₁	0.9563
636.9	15.7	5.647	B₂	0.9563
628.4	15.91	0	A₂	0.9563
605.8	16.51	17.14	B₂	0.9563
598.5	16.71	0	A₂	0.9563
594.8	16.81	0.1595	A₁	0.9563
587.9	17.01	0.0013	B₁	0.9563
584.1	17.12	0.1274	B₁	0.9563
582.9	17.16	101.5	B₂	0.9563
581.1	17.21	26.41	A₁	0.9563
557.9	17.93	0	A₂	0.9563
548.8	18.22	312.9	B₂	0.9563
533.5	18.74	37.63	A₁	0.9563
530.2	18.86	0.2486	B₁	0.9563
489.3	20.44	0	A₂	0.9563
474.8	21.06	38.23	A₁	0.9563
470.7	21.25	290.7	B₂	0.9563
461.2	21.68	2.153	B₁	0.9563
453.5	22.05	123.8	B₂	0.9563
433.4	23.07	427.7	A₁	0.9563
424.8	23.54	1.182	B₂	0.9563
404.7	24.71	5.983	B₁	0.9563
399.4	25.04	5.487	A₁	0.9563
396.9	25.19	0	A₂	0.9563
386.9	25.85	171.4	A₁	0.9563
378.4	26.43	1.761	B₂	0.9563
370.4	27	9.228	B₂	0.9563
339.3	29.47	22.19	A₁	0.9563
330.6	30.25	50.81	B₁	0.9563
326.5	30.63	0	A₂	0.9563
282	35.47	0	A₂	0.9563
280.5	35.65	43.35	B₂	0.9563
261.4	38.25	0.5342	B₁	0.9563
228.7	43.72	7.383	A₁	0.9563
207.9	48.09	4.481	B₁	0.9563
204.3	48.95	0	A₂	0.9563
174	57.46	0	A₂	0.9563
161.5	61.91	0.6527	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	4.721	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:

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