NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3078	3.249	0	A_G	0.9597
3077	3.25	59.43	B_2U	0.9597
3065	3.263	69.66	B_1U	0.9597
3064	3.264	0	B_3G	0.9597
3053	3.276	0	A_G	0.9597
3049	3.279	0.889	B_2U	0.9597
3048	3.281	8.801	B_1U	0.9597
3046	3.283	0	B_3G	0.9597
1636	6.114	0	B_3G	0.9691
1607	6.222	4.944	B_1U	0.9691
1579	6.331	0	A_G	0.9691
1518	6.585	7.298	B_2U	0.9691
1463	6.837	0	A_G	0.9691
1459	6.852	0	B_3G	0.9691
1387	7.211	3.01	B_1U	0.9691
1373	7.285	0	A_G	0.9691
1366	7.32	1.186	B_2U	0.9691
1257	7.956	7.975	B_1U	0.9691
1238	8.077	0	B_3G	0.9691
1205	8.297	0.9822	B_2U	0.9691
1157	8.642	0	A_G	0.9691
1147	8.715	0.7068	B_2U	0.9691
1145	8.736	0	B_3G	0.9691
1121	8.919	3.122	B_1U	0.9691
1034	9.674	0	A_G	0.9794
1023	9.775	4.577	B_2U	0.9794
973.9	10.27	0	B_2G	0.9794
965.3	10.36	0	A_U	0.9794
943.8	10.6	3.368	B_3U	0.9794
929.8	10.75	0	B_3G	0.9794
927.8	10.78	0	B_1G	0.9794
882	11.34	0	B_2G	0.9794
835.3	11.97	0	A_U	0.9794
791.5	12.63	0.3353	B_1U	0.9794
788	12.69	90.81	B_3U	0.9794
769.4	13	0	B_2G	0.9794
760.2	13.15	0	A_G	0.9794
720	13.89	0	B_1G	0.9794
622.5	16.06	3.428	B_2U	0.9794
620.5	16.12	0	A_U	0.9794
509.8	19.62	0	A_G	0.9794
507.1	19.72	0	B_3G	0.9794
481.8	20.75	12.23	B_3U	0.9794
472.2	21.18	0	B_2G	0.9794
388.6	25.73	0	B_1G	0.9794
356.5	28.05	1.21	B_1U	0.9794
186.3	53.69	0	A_U	0.9794
172.4	58.02	1.553	B_3U	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