NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3082	3.245	22.36	A'	0.9597
3072	3.255	25.83	A'	0.9597
3071	3.256	27	A'	0.9597
3061	3.267	18.15	A'	0.9597
3060	3.268	0.6424	A'	0.9597
3050	3.279	1.661	A'	0.9597
3048	3.281	1.911	A'	0.9597
1627	6.146	1.361	A'	0.9691
1602	6.241	3.114	A'	0.9691
1550	6.453	0.9529	A'	0.9691
1492	6.701	6.157	A'	0.9691
1453	6.882	0.5016	A'	0.9691
1423	7.029	0.658	A'	0.9691
1363	7.339	2.098	A'	0.9691
1352	7.396	3.528	A'	0.9691
1335	7.493	2.159	A'	0.9691
1241	8.059	2.77	A'	0.9691
1210	8.266	1.046	A'	0.9691
1172	8.535	0.0196	A'	0.9691
1149	8.7	0.382	A'	0.9691
1144	8.743	0.0487	A'	0.9691
1109	9.013	3.112	A'	0.9691
1035	9.661	0.2173	A'	0.9794
1022	9.786	4.356	A'	0.9794
972.3	10.28	0.0195	A"	0.9794
949.9	10.53	2.125	A"	0.9794
936.1	10.68	0.3512	A"	0.9794
913	10.95	0.4898	A'	0.9794
877.7	11.39	0.8957	A"	0.9794
849.9	11.77	0.1268	A"	0.9794
784	12.76	0.3564	A'	0.9794
779	12.84	62.9	A"	0.9794
760.7	13.15	0.8578	A'	0.9794
759.6	13.16	24.99	A"	0.9794
721.8	13.85	1.49	A"	0.9794
618.1	16.18	3.845	A'	0.9794
598.8	16.7	1.43	A"	0.9794
511.4	19.55	0.052	A'	0.9794
499.7	20.01	4.222	A"	0.9794
497.4	20.1	0.2914	A'	0.9794
456.3	21.91	0.0259	A"	0.9794
393.8	25.4	1.672	A"	0.9794
352.4	28.38	2.157	A'	0.9794
186.3	53.67	0.2067	A"	0.9794
169	59.17	2.278	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