NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1913	5.229	1.046	A₁	0.9097
1904	5.252	9.918	B₂	0.9097
1873	5.34	7.725	A₁	0.9097
1807	5.534	1.599	B₂	0.9097
1539	6.498	0.5185	B₂	0.9523
1529	6.541	84.4	A₁	0.9523
1498	6.674	82.89	B₂	0.9523
1467	6.816	0.3951	A₁	0.9523
1449	6.903	44.86	A₁	0.9523
1430	6.994	26	B₂	0.9523
1382	7.237	1.912	B₂	0.9523
1368	7.308	2.909	B₂	0.9523
1363	7.339	2.252	A₁	0.9523
1329	7.527	3.952	A₁	0.9523
1328	7.529	6.158	B₂	0.9523
1303	7.673	0.0061	A₁	0.9523
1251	7.993	1.185	B₂	0.9523
1242	8.054	0.5477	A₁	0.9523
1210	8.262	0.3698	B₂	0.9523
1156	8.654	0.7406	A₁	0.9523
1142	8.76	1.531	B₂	0.9523
1118	8.941	12.65	A₁	0.9523
1116	8.961	0.8356	B₂	0.9523
1071	9.336	2.559	A₁	0.9523
1060	9.431	0.5052	A₁	0.9523
1047	9.555	1.208	B₂	0.9563
1014	9.859	31.72	B₂	0.9563
1012	9.878	15.32	A₁	0.9563
966.8	10.34	12.56	A₁	0.9563
931.5	10.74	5.29	B₂	0.9563
889.6	11.24	0.1471	A₁	0.9563
798.7	12.52	0.4007	B₂	0.9563
758	13.19	5.882	B₂	0.9563
746.4	13.4	0.1165	B₁	0.9563
744.7	13.43	3.678	A₁	0.9563
725.4	13.79	0.0606	B₁	0.9563
720.8	13.87	4.489	A₁	0.9563
699	14.31	0	A₂	0.9563
666.4	15.01	0.0001	B₁	0.9563
641.6	15.59	0.0116	A₁	0.9563
637.6	15.68	0	A₂	0.9563
608.7	16.43	0.3952	B₁	0.9563
580.9	17.21	0.0143	B₁	0.9563
579.5	17.26	3.055	B₂	0.9563
578.4	17.29	17.11	A₁	0.9563
571.1	17.51	13.27	B₂	0.9563
568.2	17.6	25.03	A₁	0.9563
553	18.08	0	A₂	0.9563
497.5	20.1	73.3	A₁	0.9563
495	20.2	0.0115	B₁	0.9563
486.4	20.56	62.04	B₂	0.9563
481.6	20.76	0.0419	B₁	0.9563
479.7	20.85	0	A₂	0.9563
479.1	20.87	0.0027	B₂	0.9563
468.7	21.33	3.585	A₁	0.9563
465.7	21.47	0.888	B₂	0.9563
463	21.6	0	A₂	0.9563
438.8	22.79	0.0147	B₁	0.9563
438.3	22.81	0.8665	A₁	0.9563
422.4	23.67	0.6364	A₁	0.9563
420.9	23.76	3.615	B₂	0.9563
363.3	27.52	0.0434	B₁	0.9563
357.1	28.01	0	A₂	0.9563
337.3	29.65	0.0036	B₂	0.9563
327.5	30.54	0	A₂	0.9563
322.6	31	0.015	B₁	0.9563
315.7	31.68	0.8718	A₁	0.9563
295.8	33.81	0.0473	B₂	0.9563
258.9	38.62	0.0078	B₁	0.9563
248.4	40.26	0	A₂	0.9563
182.2	54.87	0.1116	B₁	0.9563
145.7	68.64	0	A₂	0.9563
124.5	80.29	0.0516	B₁	0.9563
77.36	129.3	0	A₂	0.9563
58.92	169.7	0.0019	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:

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