NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1845	5.419	0	A_G	0.9097
1845	5.421	9.451	B_U	0.9097
1812	5.518	0	A_G	0.9097
1811	5.523	142	B_U	0.9097
1550	6.452	10.32	B_U	0.9523
1546	6.468	0	A_G	0.9523
1514	6.605	0	A_G	0.9523
1513	6.61	15.56	B_U	0.9523
1467	6.816	0	A_G	0.9523
1458	6.858	8.074	B_U	0.9523
1445	6.921	0	A_G	0.9523
1436	6.963	54	B_U	0.9523
1424	7.024	0	A_G	0.9523
1423	7.028	15.49	B_U	0.9523
1416	7.063	0	A_G	0.9523
1396	7.163	31.7	B_U	0.9523
1387	7.208	0	A_G	0.9523
1364	7.333	0	A_G	0.9523
1361	7.349	55.52	B_U	0.9523
1302	7.68	12.58	B_U	0.9523
1279	7.816	285.9	B_U	0.9523
1274	7.847	0	A_G	0.9523
1266	7.898	0	A_G	0.9523
1248	8.01	25.64	B_U	0.9523
1240	8.064	0	A_G	0.9523
1224	8.17	12.96	B_U	0.9523
1189	8.412	0	A_G	0.9523
1184	8.443	17.24	B_U	0.9523
1170	8.551	34.43	B_U	0.9523
1165	8.582	0	A_G	0.9523
1117	8.953	0	A_G	0.9523
1088	9.191	0	A_G	0.9523
1045	9.571	13.15	B_U	0.9563
1030	9.713	8.561	B_U	0.9563
989.8	10.1	0	A_G	0.9563
950.3	10.52	3.841	B_U	0.9563
908.2	11.01	0	A_G	0.9563
890.3	11.23	37.96	B_U	0.9563
874	11.44	0	A_G	0.9563
863	11.59	27.72	B_U	0.9563
843.1	11.86	0	A_G	0.9563
776.2	12.88	55.62	B_U	0.9563
766.6	13.04	0	B_G	0.9563
748	13.37	0.2043	A_U	0.9563
747.1	13.38	0	A_G	0.9563
736.3	13.58	0	B_G	0.9563
725.2	13.79	0.0115	A_U	0.9563
711.1	14.06	15.26	B_U	0.9563
699.1	14.31	0	B_G	0.9563
669	14.95	0	A_G	0.9563
653.7	15.3	3.03	B_U	0.9563
643.2	15.55	0.7243	A_U	0.9563
631.5	15.84	0	A_G	0.9563
623.2	16.05	0	A_G	0.9563
612	16.34	6.051	B_U	0.9563
609	16.42	0	B_G	0.9563
608.1	16.44	2.258	A_U	0.9563
591.2	16.92	0	A_G	0.9563
577.8	17.31	1.99	B_U	0.9563
566.2	17.66	0	B_G	0.9563
547.1	18.28	202.9	B_U	0.9563
546.4	18.3	1.198	A_U	0.9563
538.7	18.56	0	A_G	0.9563
528.3	18.93	0	A_G	0.9563
527.9	18.94	57.12	B_U	0.9563
520.9	19.2	0	B_G	0.9563
485.7	20.59	0	A_G	0.9563
484.5	20.64	25.3	B_U	0.9563
481.3	20.78	0.3061	A_U	0.9563
480.3	20.82	0	B_G	0.9563
472.5	21.16	0.1235	A_U	0.9563
466.3	21.45	0.3955	A_U	0.9563
458.4	21.82	0	B_G	0.9563
448.6	22.29	1.889	B_U	0.9563
446.1	22.41	0	A_G	0.9563
445.6	22.44	12.84	B_U	0.9563
438.9	22.79	0	B_G	0.9563
431.3	23.19	0	A_G	0.9563
387.4	25.82	0.0888	A_U	0.9563
365.8	27.34	0.0009	A_U	0.9563
334.8	29.87	2.242	B_U	0.9563
329.2	30.38	0	B_G	0.9563
318.7	31.38	0.2256	A_U	0.9563
303.2	32.98	0	B_G	0.9563
276.6	36.15	0	B_G	0.9563
236.9	42.22	0.001	A_U	0.9563
228.6	43.75	0	A_G	0.9563
205.6	48.63	0	B_G	0.9563
186.8	53.53	0	A_G	0.9563
180.6	55.37	0.0022	A_U	0.9563
124.8	80.13	0	B_G	0.9563
115.2	86.82	0.0026	A_U	0.9563
88.43	113.1	0.0341	B_U	0.9563
59.06	169.3	0	B_G	0.9563
46.65	214.4	0.1563	A_U	0.9563
23.9	418.4	0.0004	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