NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3113	3.212	4.777	A'	0.9597
3111	3.214	1.796	A'	0.9597
3096	3.229	0.974	A'	0.9597
3090	3.236	2.632	A'	0.9597
3088	3.238	2.119	A'	0.9597
3085	3.241	0.0714	A'	0.9597
3083	3.244	0.6962	A'	0.9597
1677	5.963	83.21	A'	0.9691
1635	6.115	185.7	A'	0.9691
1592	6.282	94.77	A'	0.9691
1539	6.499	0.1114	A'	0.9691
1511	6.62	10.93	A'	0.9691
1450	6.897	183.1	A'	0.9691
1410	7.091	16.81	A'	0.9691
1387	7.208	116.7	A'	0.9691
1381	7.243	31.43	A'	0.9691
1276	7.836	17.5	A'	0.9691
1246	8.027	2.84	A'	0.9691
1211	8.258	7.221	A'	0.9691
1172	8.535	39.62	A'	0.9691
1169	8.556	11.77	A'	0.9691
1124	8.896	6.314	A'	0.9691
1109	9.02	1.633	A'	0.9691
1024	9.764	2.349	A"	0.9794
1023	9.778	8.307	A'	0.9794
1001	9.992	0.0346	A"	0.9794
991.1	10.09	3.417	A"	0.9794
937	10.67	28.76	A"	0.9794
908.1	11.01	2.2	A'	0.9794
904.8	11.05	14.68	A"	0.9794
860.5	11.62	6.397	A'	0.9794
800.8	12.49	12.25	A"	0.9794
777	12.87	37.21	A"	0.9794
745	13.42	0.0278	A"	0.9794
734	13.62	4.524	A'	0.9794
695.4	14.38	1.868	A'	0.9794
628.3	15.92	2.631	A"	0.9794
601.7	16.62	2.869	A'	0.9794
512.1	19.53	6.412	A'	0.9794
452.2	22.11	10.02	A"	0.9794
451.2	22.16	2.628	A'	0.9794
418.2	23.91	6.31	A'	0.9794
416	24.04	3.95	A"	0.9794
353.4	28.29	0.0923	A"	0.9794
295.8	33.8	1.131	A'	0.9794
205.6	48.64	8.743	A"	0.9794
165.2	60.53	0.342	A"	0.9794
85.56	116.9	1.884	A"	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