NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1932	5.175	0	A_1G	0.9097
1928	5.185	1.043	E_1U	0.9097
1928	5.185	1.044	E_1U	0.9097
1884	5.307	0	E_2G	0.9097
1884	5.307	0	E_2G	0.9097
1797	5.565	0	B_2U	0.9097
1532	6.529	0	A_2G	0.9691
1508	6.633	183.1	E_1U	0.9691
1508	6.633	183.1	E_1U	0.9691
1435	6.967	0	E_2G	0.9691
1435	6.967	0	E_2G	0.9691
1340	7.462	0	B_2U	0.9691
1339	7.469	0	E_2G	0.9691
1339	7.469	0	E_2G	0.9691
1224	8.173	3.795	E_1U	0.9691
1224	8.173	3.796	E_1U	0.9691
1214	8.237	0	B_1U	0.9691
1204	8.309	0	B_2U	0.9691
1086	9.206	0	A_1G	0.9794
1080	9.26	0	B_1U	0.9794
1077	9.285	0	E_2G	0.9691
1077	9.285	0	E_2G	0.9691
1033	9.683	63.42	E_1U	0.9794
1033	9.683	63.41	E_1U	0.9794
982.3	10.18	0	A_1G	0.9794
937	10.67	0	E_2G	0.9794
937	10.67	0	E_2G	0.9794
795.6	12.57	6.842	E_1U	0.9794
795.6	12.57	6.841	E_1U	0.9794
768.1	13.02	0	A_2G	0.9794
716.3	13.96	0	B_2G	0.9794
701.6	14.25	0	E_2U	0.9794
701.6	14.25	0	E_2U	0.9794
680.4	14.7	0	B_1U	0.9794
612.6	16.32	1.134	A_2U	0.9794
609.9	16.4	0	E_1G	0.9794
609.9	16.4	0	E_1G	0.9794
565.3	17.69	0	E_2G	0.9794
565.3	17.69	0	E_2G	0.9794
490.3	20.4	0	A_1G	0.9794
443	22.57	75.46	E_1U	0.9794
443	22.57	75.46	E_1U	0.9794
442	22.62	0	E_2U	0.9794
442	22.62	0	E_2U	0.9794
441.2	22.67	0	B_2U	0.9794
435.7	22.95	0	E_2G	0.9794
435.7	22.95	0	E_2G	0.9794
433.8	23.05	0	B_2G	0.9794
433.6	23.06	0	A_1U	0.9794
404.4	24.73	0	E_1G	0.9794
404.4	24.73	0	E_1G	0.9794
400.2	24.98	0	B_1U	0.9794
391.3	25.56	115.6	E_1U	0.9794
391.3	25.56	115.6	E_1U	0.9794
352.4	28.38	0	E_1G	0.9794
352.4	28.38	0	E_1G	0.9794
349.6	28.6	0	A_2G	0.9794
328.9	30.4	0	E_2G	0.9794
328.9	30.4	0	E_2G	0.9794
309	32.37	0	E_2U	0.9794
309	32.37	0	E_2U	0.9794
216.9	46.1	0	B_2G	0.9794
158	63.28	0.2274	A_2U	0.9794
152.7	65.49	0	B_1G	0.9794
73.26	136.5	0	E_2U	0.9794
73.26	136.5	0	E_2U	0.9794

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