NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1860	5.376	0	A_G	0.9097
1857	5.386	18.34	B_U	0.9097
1815	5.509	0	A_G	0.9097
1811	5.521	108.6	B_U	0.9097
1538	6.502	0	A_G	0.9523
1514	6.607	14.05	B_U	0.9523
1513	6.61	0	A_G	0.9523
1474	6.786	20.48	B_U	0.9523
1439	6.951	0	A_G	0.9523
1433	6.978	32.82	B_U	0.9523
1426	7.011	0	A_G	0.9523
1420	7.042	14.83	B_U	0.9523
1409	7.097	0	A_G	0.9523
1407	7.107	26.12	B_U	0.9523
1395	7.168	0	A_G	0.9523
1362	7.341	68.63	B_U	0.9523
1344	7.442	0	A_G	0.9523
1293	7.736	54.16	B_U	0.9523
1292	7.741	0	A_G	0.9523
1267	7.89	0	A_G	0.9523
1265	7.903	174.5	B_U	0.9523
1251	7.991	68.06	B_U	0.9523
1213	8.243	66.5	B_U	0.9523
1192	8.388	0	A_G	0.9523
1187	8.422	0	A_G	0.9523
1183	8.455	0.6843	B_U	0.9523
1117	8.951	4.933	B_U	0.9523
1109	9.016	0	A_G	0.9523
1091	9.162	0.5669	B_U	0.9523
1005	9.951	0	A_G	0.9563
972.6	10.28	0	A_G	0.9563
959	10.43	25.66	B_U	0.9563
899.8	11.11	0	A_G	0.9563
895.1	11.17	16.27	B_U	0.9563
817.8	12.23	28.37	B_U	0.9563
809.1	12.36	38.15	B_U	0.9563
803.4	12.45	0	A_G	0.9563
776.7	12.87	0	A_G	0.9563
776.3	12.88	0	B_G	0.9563
741	13.5	0.3556	A_U	0.9563
734.7	13.61	0	B_G	0.9563
718.9	13.91	0.1033	A_U	0.9563
701.3	14.26	0	A_G	0.9563
658.6	15.18	23.19	B_U	0.9563
646.9	15.46	47.61	B_U	0.9563
646.3	15.47	0	A_G	0.9563
640.8	15.61	0.2699	A_U	0.9563
633.6	15.78	0	B_G	0.9563
609.1	16.42	2.197	A_U	0.9563
605	16.53	2.394	B_U	0.9563
598.1	16.72	0	A_G	0.9563
570.6	17.52	0	B_G	0.9563
542.6	18.43	0	A_G	0.9563
534	18.73	89.29	B_U	0.9563
529.9	18.87	0.702	A_U	0.9563
523.8	19.09	102.7	B_U	0.9563
520	19.23	0	A_G	0.9563
503.6	19.86	0	B_G	0.9563
498.8	20.05	0	A_G	0.9563
482.2	20.74	11.29	B_U	0.9563
478.8	20.88	0.4352	A_U	0.9563
478.4	20.9	0	B_G	0.9563
472.4	21.17	0	B_G	0.9563
461.5	21.67	5.323	B_U	0.9563
457.6	21.85	0.0766	A_U	0.9563
449.2	22.26	0	A_G	0.9563
436.2	22.92	0.2741	A_U	0.9563
432.6	23.12	0	A_G	0.9563
404.2	24.74	5.492	B_U	0.9563
389.8	25.66	0	B_G	0.9563
355.7	28.11	0	B_G	0.9563
350.6	28.53	0	B_G	0.9563
327.1	30.57	0.1578	A_U	0.9563
322.7	30.98	0	A_G	0.9563
271.5	36.83	0.0728	A_U	0.9563
252.2	39.65	0.0001	A_U	0.9563
229.9	43.5	0	B_G	0.9563
213.6	46.82	0	A_G	0.9563
140.5	71.19	0	B_G	0.9563
137.6	72.67	0.0109	A_U	0.9563
130.9	76.39	0.1319	B_U	0.9563
96.74	103.4	0	B_G	0.9563
65.38	153	0.1435	A_U	0.9563
32.37	308.9	0	A_U	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