NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3078	3.249	25.44	A'	0.9597
3071	3.256	16.38	A'	0.9597
3066	3.262	33.82	A'	0.9597
3054	3.274	1.372	A'	0.9597
3051	3.277	6.298	A'	0.9597
3049	3.28	5.444	A'	0.9597
3046	3.283	4.078	A'	0.9597
1622	6.165	2.559	A'	0.9691
1585	6.311	0.768	A'	0.9691
1560	6.411	3.11	A'	0.9691
1501	6.663	8.24	A'	0.9691
1438	6.956	0.4024	A'	0.9691
1431	6.99	1.664	A'	0.9691
1368	7.31	0.2568	A'	0.9691
1361	7.35	1.23	A'	0.9691
1309	7.637	1.492	A'	0.9691
1247	8.018	9.409	A'	0.9691
1223	8.176	0.5755	A'	0.9691
1184	8.449	0.6649	A'	0.9691
1149	8.702	0.5714	A'	0.9691
1135	8.807	0.1358	A'	0.9691
1116	8.962	3.458	A'	0.9691
1038	9.637	3.215	A'	0.9794
1027	9.735	5.373	A'	0.9794
970	10.31	0.0037	A"	0.9794
942.6	10.61	2.114	A"	0.9794
931	10.74	0.4703	A"	0.9794
916	10.92	0.6051	A'	0.9794
874.4	11.44	2.193	A"	0.9794
832.5	12.01	23.81	A"	0.9794
792.6	12.62	44.65	A"	0.9794
778	12.85	1.7	A'	0.9794
754.7	13.25	0.1627	A'	0.9794
740.8	13.5	6.752	A"	0.9794
734	13.62	4.718	A"	0.9794
615.2	16.26	4.53	A'	0.9794
598.3	16.71	0.717	A"	0.9794
509.9	19.61	0.8413	A'	0.9794
501.2	19.95	0.2035	A'	0.9794
478	20.92	2.286	A"	0.9794
465.7	21.47	11.55	A"	0.9794
380.4	26.29	0.7091	A"	0.9794
359.6	27.81	0.7536	A'	0.9794
191.2	52.3	0.0192	A"	0.9794
173.7	57.56	0.8121	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