NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1904	5.253	0	A_G	0.9097
1892	5.285	2.923	B_U	0.9097
1869	5.35	348.5	B_U	0.9097
1857	5.385	0	A_G	0.9097
1786	5.599	2.73	B_U	0.9097
1700	5.883	0	A_G	0.9691
1528	6.544	0	A_G	0.9691
1496	6.685	251.9	B_U	0.9691
1478	6.764	0.7459	B_U	0.9691
1425	7.016	0	A_G	0.9691
1395	7.17	0	A_G	0.9691
1347	7.422	0	A_G	0.9691
1345	7.433	0.3285	B_U	0.9691
1246	8.026	0.094	B_U	0.9691
1238	8.078	57.4	B_U	0.9691
1227	8.147	2.795	B_U	0.9691
1172	8.533	4.947	B_U	0.9691
1164	8.59	0	A_G	0.9691
1084	9.227	0	A_G	0.9691
1079	9.266	2.886	B_U	0.9794
1078	9.278	0	A_G	0.9794
1018	9.819	62.37	B_U	0.9794
1012	9.884	134.3	B_U	0.9794
990.5	10.1	0	A_G	0.9794
978.3	10.22	0	A_G	0.9794
931.1	10.74	0	A_G	0.9794
791.6	12.63	0.9725	B_U	0.9794
765.2	13.07	0	A_G	0.9794
764.2	13.09	30.58	B_U	0.9794
744.6	13.43	0	A_G	0.9794
692.4	14.44	0.0001	A_U	0.9794
688.4	14.53	0.0956	A_U	0.9794
683.9	14.62	0	B_G	0.9794
675.3	14.81	5.389	B_U	0.9794
617.5	16.19	0	B_G	0.9794
614.1	16.28	0.4241	A_U	0.9794
613.5	16.3	0	B_G	0.9794
568	17.61	0	A_G	0.9794
565	17.7	0	A_G	0.9794
489.6	20.42	0	A_G	0.9794
478.6	20.89	0	B_G	0.9794
475.2	21.04	1.451	A_U	0.9794
474.8	21.06	0.0041	A_U	0.9794
449.5	22.25	74.75	B_U	0.9794
447.9	22.33	0	A_G	0.9794
447.6	22.34	49.61	B_U	0.9794
446.1	22.42	0	A_U	0.9794
439.4	22.76	0	B_G	0.9794
426.5	23.45	5.841	B_U	0.9794
411.2	24.32	3.762	B_U	0.9794
401.8	24.89	32.13	B_U	0.9794
397.8	25.14	29.6	B_U	0.9794
394.5	25.35	0	A_G	0.9794
385.1	25.96	0	A_G	0.9794
379.4	26.36	0	B_G	0.9794
346.9	28.83	0	B_G	0.9794
333.3	30	0	A_G	0.9794
320.1	31.24	0	B_G	0.9794
290.6	34.42	0.2245	A_U	0.9794
281.2	35.56	0	A_U	0.9794
207.5	48.19	0	B_G	0.9794
151.6	65.94	0.0057	A_U	0.9794
143.1	69.9	0	B_G	0.9794
96.69	103.4	0	A_G	0.9794
74.82	133.7	0.0081	A_U	0.9794
72.2	138.5	0	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