NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1903	5.255	0	A_G	0.9097
1889	5.295	11.11	B_U	0.9097
1752	5.707	125.1	B_U	0.9097
1751	5.711	0	A_G	0.9097
1712	5.841	0	A_G	0.9691
1696	5.897	63.52	B_U	0.9691
1474	6.785	0	A_G	0.9691
1469	6.807	96.56	B_U	0.9691
1427	7.01	0	A_G	0.9691
1387	7.21	8.618	B_U	0.9691
1342	7.451	0	A_G	0.9691
1263	7.918	8.48	B_U	0.9691
1201	8.325	133	B_U	0.9691
1191	8.399	0	A_G	0.9691
1144	8.738	0	A_G	0.9691
986.1	10.14	0	A_G	0.9794
973.7	10.27	69.26	B_U	0.9794
907.1	11.02	64.2	B_U	0.9794
850.7	11.75	0	A_G	0.9794
757.2	13.21	44.25	B_U	0.9794
695.7	14.37	0	B_G	0.9794
671.5	14.89	0.7042	A_U	0.9794
655.2	15.26	0	A_G	0.9794
621.9	16.08	88.86	B_U	0.9794
608.5	16.43	0	B_G	0.9794
574	17.42	0	A_G	0.9794
528.3	18.93	29.14	B_U	0.9794
508.7	19.66	0.038	A_U	0.9794
492.5	20.3	0	A_G	0.9794
489.4	20.43	45.17	B_U	0.9794
473.4	21.12	0	B_G	0.9794
469.3	21.31	0	A_G	0.9794
433.8	23.05	0.1933	A_U	0.9794
411.9	24.28	98.27	B_U	0.9794
398.9	25.07	0	B_G	0.9794
377.5	26.49	0	A_G	0.9794
335.4	29.81	0.1094	A_U	0.9794
289.7	34.52	0.1326	A_U	0.9794
274.5	36.43	0	A_G	0.9794
228.1	43.84	345	B_U	0.9794
218	45.87	0	A_G	0.9794
215.5	46.4	0	B_G	0.9794
198.3	50.42	0	B_G	0.9794
198	50.52	3.844	A_U	0.9794
177.5	56.33	0	B_G	0.9794
160.4	62.33	3.006	B_U	0.9794
111.6	89.61	1.648	A_U	0.9794
60.14	166.3	0.0013	A_U	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