NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1904	5.253	12.2	B_U	0.9097
1896	5.273	0	A_G	0.9097
1891	5.287	0	A_G	0.9097
1863	5.368	5.226	B_U	0.9097
1752	5.709	0	A_G	0.9097
1752	5.709	140.6	B_U	0.9097
1705	5.865	0	A_G	0.9691
1703	5.873	68.95	B_U	0.9691
1492	6.701	0	A_G	0.9691
1488	6.719	3.411	B_U	0.9691
1451	6.893	142.7	B_U	0.9691
1448	6.907	0	A_G	0.9691
1425	7.019	0	A_G	0.9691
1372	7.286	4.864	B_U	0.9691
1349	7.414	0	A_G	0.9691
1298	7.706	3.529	B_U	0.9691
1242	8.054	0	A_G	0.9691
1213	8.244	152.5	B_U	0.9691
1203	8.311	0	A_G	0.9691
1198	8.35	17.42	B_U	0.9691
1144	8.741	3.382	B_U	0.9691
1140	8.771	0	A_G	0.9691
1118	8.945	0	A_G	0.9691
993.1	10.07	0	A_G	0.9794
963.8	10.38	131.6	B_U	0.9794
941.2	10.62	27.44	B_U	0.9794
891.4	11.22	0	A_G	0.9794
853.3	11.72	13.18	B_U	0.9794
769.7	12.99	0	A_G	0.9794
711.5	14.06	134.5	B_U	0.9794
701.3	14.26	0	B_G	0.9794
701.2	14.26	0.3427	A_U	0.9794
681.6	14.67	0	B_G	0.9794
648.6	15.42	0	A_G	0.9794
647.1	15.45	0.4538	A_U	0.9794
642	15.58	102.5	B_U	0.9794
596.1	16.78	0	A_G	0.9794
592.1	16.89	0	B_G	0.9794
567.2	17.63	5.435	B_U	0.9794
555.3	18.01	0	A_G	0.9794
514.4	19.44	0	A_G	0.9794
510.1	19.6	0.0364	A_U	0.9794
491.5	20.35	0	A_G	0.9794
491.3	20.35	65.06	B_U	0.9794
482.7	20.72	36.11	B_U	0.9794
481.5	20.77	0	B_G	0.9794
449.1	22.27	0.1061	A_U	0.9794
424.3	23.57	0	B_G	0.9794
412.2	24.26	362.8	B_U	0.9794
407.3	24.55	0	A_G	0.9794
403.9	24.76	0.1684	A_U	0.9794
396.3	25.23	0	A_G	0.9794
390.2	25.63	43.8	B_U	0.9794
378	26.45	0	B_G	0.9794
361.6	27.66	0.0119	A_U	0.9794
321.5	31.11	1.239	B_U	0.9794
318.2	31.42	0.0479	A_U	0.9794
281.8	35.49	0	B_G	0.9794
255.7	39.11	0	B_G	0.9794
230.2	43.45	0	A_G	0.9794
218.5	45.77	413.5	B_U	0.9794
215.6	46.38	0.0064	A_U	0.9794
214.3	46.66	0	A_G	0.9794
199	50.25	0	B_G	0.9794
196.7	50.84	4.273	A_U	0.9794
190.3	52.56	0	A_G	0.9794
162.4	61.59	0.2857	A_U	0.9794
145	68.95	0	B_G	0.9794
84.43	118.4	0.2247	B_U	0.9794
80.33	124.5	0	B_G	0.9794
71.97	139	0.9304	A_U	0.9794
28.37	352.5	0.0006	A_U	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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